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  • Articles  (135)
  • Crystal structure  (71)
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  • Geosciences  (135)
  • 1
    Electronic Resource
    Electronic Resource
    Crystal structure of Pt(S2COEt)2 (1994)
    Springer
    Journal of chemical crystallography 24 (1994), S. 707-710 
    Details
    ISSN: 1572-8854
    Keywords: Crystal structure ; platinum ; xanthate ; square planar
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The crystals of Pt(S2COEt)2 are orthorhombic, Pbca, with (at 20°C)a=7.799(3),b=7.368(6),c=20.588(7) Å.D cale=2.46g cm−3 forZ=4. The platinum atom resides on a crystallographic center of inversion and is bound to the four sulfur atoms of the xanthato ligand in a square planar geometry. The Pt−S distances are 2.313(6) and 2.320(7)Å with an intraligand S−Pt−S angle of 75.1(2)°.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01668235
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  • 2
    Electronic Resource
    Electronic Resource
    Crystal structure of tetrakisdiphenylammonium hexadecachlorotetrabismuthate(III) (1995)
    Springer
    Journal of chemical crystallography 25 (1995), S. 841-844 
    Details
    ISSN: 1572-8854
    Keywords: Crystal structure ; bismuth chloride complexes ; diphenylammonium
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract [(C6H5)2NH2]4 +[Bi4Cl16]4− crystallizes in the triclinic space group $$P\bar 1$$ witha=11.835(2),b=12.393(2),c=12.625(3)Å, α=108.37(3), β=108.69(3), γ=96.00(3)° andD c=2.135 g cm−3 forZ=1. The [Bi4Cl16]4− anion is a centrosymmetric cluster of four distorted edge-sharing BiCl6 octahedra. The ranges of the Bi−Cl bonds are 2.484(4)–2.606(3)Å for Bi−Cl(terminal), 2.691(3)–2.956(4)Å for Bi-Cl(µ2), and 2.960(3)–3.120(4)Å for Bi-Cl(µ3). The cations and anions are held in place by weak hydrogen bonds.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01671080
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  • 3
    Electronic Resource
    Electronic Resource
    Crystal structure of a bulky cyclic sulfite (1995)
    Springer
    Journal of chemical crystallography 25 (1995), S. 215-218 
    Details
    ISSN: 1572-8854
    Keywords: Crystal structure ; cyclic sulfite ; pentacycloundecane-8 ; 11-dione
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The structure of the cyclic sulfite derived from the reaction of thionyl chloride withendo-8-hydroxy-exo-8-(endo-8′-hydroxypentacyclo[5.4.0.0.2,6.03,10.05,9]undec-exo-8′-yl)pentacyclo-[5.4.0.0.2,6.03,10.05,9]undecane is reported. All bond lengths and angles are consistent with the strained cage geometry. A static disorder of the terminal oxygen was found to be present.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01665171
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  • 4
    Electronic Resource
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    Structure of the pinacol formed via sodium-promoted reductive dimerization of 12-methyleneheptacyclo-[6.6.02,6.03,13.04,11.05,9.010,14]tetradecan-7-one (1995)
    Springer
    Journal of chemical crystallography 25 (1995), S. 417-420 
    Details
    ISSN: 1572-8854
    Keywords: Crystal structure ; pinacol ; reductive dimerization
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The pinacol resulting from sodium promoted reductive coupling of a methyleneheptacyclo-[6.6.02,6.03,13.04,11.05,9.010,14]tetradecanone possesses a conformation in which equivalent groups on the pinacol carbon are virtually perpendicular to each other. This rotation minimizes steric interactions, thus the geometries of all the fragments in the molecule are within expected values.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01665280
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  • 5
    Electronic Resource
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    Crystal and molecular structure of 1-vinyl-3-methyl-imidazolium iodide, C6H9N2I (1995)
    Springer
    Journal of chemical crystallography 25 (1995), S. 601-603 
    Details
    ISSN: 1572-8854
    Keywords: Crystal structure ; imidazolium ; vinyl
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The title compound crystallizes with two independent molecules in the unit cell. The two molecules arecis-trans isomers. Crystal data: orthorhombic, P212121,a=7.0417(6),b=9.5341(9),c=25.411(2) Å,Z=8. The crystal structure has been solved by automated Patterson methods and refined toR=0.024 for 1843 observed reflections.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01667031
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  • 6
    Electronic Resource
    Electronic Resource
    Molecular structure of 3-(3-oxo-bicyclo[2.2.1]hept-5-en-2-yl)-oxirane-2-carboxylic acid methyl ester (1996)
    Springer
    Journal of chemical crystallography 26 (1996), S. 81-84 
    Details
    ISSN: 1572-8854
    Keywords: Crystal structure ; epoxy ester
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The crystal and molecular structure of an epoxy ester is described. The structure has been solved by vector search methods and refined by least squares methods toR 1=0.0372 [I〉2σ(I)]. The structure consists of two independent molecules in the asymmetric unit. These molecules are chemically the same. Crystal data: C11H12O4, triclinic, space group $$P\bar 1$$ ,a=10.324(3),b=10.553(7),c=10.869(5)Å, α=61.77(4), β=88.64(4), γ=88.16(6)°,V=1042.7(9)Å3,Z=4.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF02018702
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  • 7
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    Crystal structure of a highly hydrated tristrontium phosphate, Sr9(PO4)6·16H2O (1996)
    Springer
    Journal of chemical crystallography 26 (1996), S. 341-346 
    Details
    ISSN: 1572-8854
    Keywords: Crystal structure ; hydrated phosphate ; layer-type structure ; strontium phosphate ; strontium phosphate hydrate
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The crystal structure of a highly hydrated tristrontium phosphate, nonastrontium hexakis(phosphate) hexadecahydrate, Sr9(PO4)6·16H2O, has been determined by single crystal X-ray diffraction. The crystals are monoclinic,a=15.203(2),b=6.488(1),c=18.984(7) Å, β=98.42(2)o, space groupP2/c (No. 13),Z=2,V=1852.3 Å3,d c =2.951 Mg·m−3. The structure was refined by full-matrix least-squares techniques toR=0.038,R w =0.051, for 2329 reflections with I≥3σ(I). The structure can be described in terms of a layer-type arrangement parallel to (100). One layer consists of a compact assembly of columns of Sr and PO4 ions in a pseudohexagonal arrangement resembling an apatitic structure. A second layer containing all the water molecules and one PO4 ion that occupies the interstitial space may be referred to as the hydrated layer. The structure has an overall similarity to that of octacalcium phosphate and can be considered as a model for amorphous calcium phosphate.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01677098
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  • 8
    Electronic Resource
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    Molecular structure of [(tBu)2Al(μ-NHtBu)]2 (1996)
    Springer
    Journal of chemical crystallography 26 (1996), S. 563-567 
    Details
    ISSN: 1572-8854
    Keywords: Crystal structure ; aluminum ; amide
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The crystal and molecular structure of [(tBu)2Al(μ-NHtBu)]2 has been determined. The unit cell contains two independent molecules with only slight variation in the orientation of thetert-butyl ligands. Crystal data: Triclinic, $$P\bar 1$$ ,a=9.0138(6),b=10.2944(8),c=15.791(1) Å, α=91.262(6), β=89.822(6), γ=106.141(6)°,V=1407.2(2) Å3,Z=2,R=0.039,R w=0.041.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01668416
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  • 9
    Electronic Resource
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    Crystal structure of 5-(p-methoxyphenylamino)indane and AM1 calculations on N-arylamines derivatives, precursors of phenothiazine drugs (1998)
    Springer
    Journal of chemical crystallography 28 (1998), S. 735-739 
    Details
    ISSN: 1572-8854
    Keywords: Crystal structure ; diphenyl amines ; AM1 calculations ; phenothiazines
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The structural determination by X-ray crystallography of the titled N-arylamine 4a, as well as AM1 calculations on a series of derivatives (4b–c, 5a–c), are reported. The compound 4a is monoclinic P21/c with a = 7.656(3), b = 23.655(5), c = 7.686(9) Å, β = 112.59(6)°, V = 1285.2(2) Å3 and Z = 4. This structure has been used as a template for the building of some others derivatives used for AM1 calculations. The results show that the cyclization position on the aromatic rings, which can lead to two regioisomers, depends on the nature of the benzylic substituants.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1023/A:1021860410863
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  • 10
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    Synthesis, characterization, and X-ray crystal structure of di-(2,4-imidazolidinedione-5-ethyl)disulfide, C10H14N4O4S2 (1998)
    Springer
    Journal of chemical crystallography 28 (1998), S. 761-765 
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    ISSN: 1572-8854
    Keywords: Crystal structure ; noncentrosymmetric ; disulfide ; imidazolidinedione ; homocystine hydantoin
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract Di-(2,4-imidazolidinedione-5-ethyl)disulfide or homocystine hydantoin, C10H14N4O4S2 (I), crystallizes in the non-centrosymmetric space group P21 (No. 4) with two molecules in the unit cell with a = 7.132(1), b = 9.282(2), c = 10.770(2) Å and β = 105.68(1)°. The two imidazolidinedione rings are planar with a dihedral angle of 46.9°. The rings are joined by a diethyl disulfide bridge at chiral centers on the rings. The C-S-S-C torsion angle is −80°(−sc). The absolute stereochemistry of the chiral centers was determined to be (5S, 5′S), η = + 0.92 (11). Important bond distances include: S-S = 2.022(4); S-C (mean) = 1.809(8); and C=O (mean) = 1.224(7) Å. The compound is stabilized by a network of intermolecular carbonyl-to-amine hydrogen bonding and van der Waals cohesive forces.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1023/A:1021816628610
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  • 11
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    Crystal structure of a macrocyclic tetraamine isocyanato zinc(II) complex (1998)
    Springer
    Journal of chemical crystallography 28 (1998), S. 831-834 
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    ISSN: 1572-8854
    Keywords: Crystal structure ; macrocyclic tetraamine ; isocyanato zinc(II) complex
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The complex, [Zn(L)(NCO)]Cl · 3H2O (1) (L = 3,14-dimethyl-2,6,13,17-tetraazatricyclo[14,4,01.18,07.12]docosane), has been synthesized and structurally characterized. 1 crystallizes in the monoclinic system, space group P21/n with a = 10.530(3), b = 9.315(2), c = 27.188(3) Å, β = 92.58(1)°, V = 2664.1(9)Å3, and Z = 4. The zinc atom is in a distorted squarepyramidal environment with the four nitrogen atoms of the macrocycle and one nitrogen atom of the isocyanate ligand.
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    URL: http://dx.doi.org/10.1023/A:1021831921283
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  • 12
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    Synthesis and crystal structure of macrocyclic nickel(II) complex bridged by chromate (1998)
    Springer
    Journal of chemical crystallography 28 (1998), S. 867-870 
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    ISSN: 1572-8854
    Keywords: Crystal structure ; macrocyclic nickel(II) complex ; chromate
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract A novel compound catena-(μ-CrO4-O,O′)[Ni(L1)Ni(L2)] 3H2O (1) (L1 = 3,5,10,12-tetramethyl-1,4,8,11-tetraazacyclotetradecane and L2 = 2,5,9,12-tetramethyl-1,4,8,11-tetraazacyclotetradecane) has been synthesized for the first time and structurally characterized. 1 crystallizes in the triclinic space group Pī with a = 9.623(1), b = 10.084(1), c = 12.723 (3) Å, α = 66.74(2), β = 75.20(1), γ = 72.02(1)°, V = 1066.2(3) Å3, and Z = 2. The coordination environment around the Ni(II) ions is an axially elongated octahedron with the secondary amines of the isomeric ligands and two oxygen atoms of [CrO4]2−.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1023/A:1022890217250
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  • 13
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    Synthesis, characterization, peripheral studies, and structural analysis of E-4-(N-methylanilino)-3-pentene-2-one, C12H15NO (1998)
    Springer
    Journal of chemical crystallography 28 (1998), S. 899-903 
    Details
    ISSN: 1572-8854
    Keywords: Crystal structure ; ir/nmr ; β-amino-α ; β-unsaturaled ketone ; noncentrosemmtric ; enamino ketones
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract Crystallographic structural refinement of E-4-(N-methylanilino)-3-pentene-2-one (I) has been carried out by means of three-dimensional single-crystal X-ray diffractometry. The title compound crystallizes in space group C2 (No. 5,Z = 4). The lattice constants are a = 21.543(4), b = 6.433(1), c = 8.019(2) Å, and β = 97.82(3)°. Characterizations include physical property determinations and spectrometric identifications employing IR, 1H and 13C NMR, and X-ray powder analyses. The molecules in the crystal lattice are held together by van der Waals forces. Selected bond distances and angles are presented and discussed as well as synthesis and peripheral studies.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1023/A:1022802619976
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  • 14
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    The structure of N-(1H-benzo[d]imidazol-2-ylmethyl)-N-(2,6-dichlorophenyl)amine (1998)
    Springer
    Journal of chemical crystallography 28 (1998), S. 145-147 
    Details
    ISSN: 1572-8854
    Keywords: Crystal structure ; benzimidazole ; antimicrobial activity
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The N-(1H-benzo[d]imidazol-2-ylmethyl)-N-(2,6-dichlorophenyl)amine, C14H11N3Cl2, M r = 292.17, crystallizes in the orthorhombic space group Pbca with unit cell parameters a = 10.707(2), b = 9.615(2), c = 25.944(6) Å. The benzimidazole ring system is planar and makes a dihedral angle of 77.8(1)° with the phenyl ring. The structure is stabilized by an N–H···N hydrogen bond.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1023/A:1022497931783
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  • 15
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    Synthesis and structural characterization of a novel polymeric praseodymium(III) complex with a new flexible double betaine (1998)
    Springer
    Journal of chemical crystallography 28 (1998), S. 177-183 
    Details
    ISSN: 1572-8854
    Keywords: Crystal structure ; coordination polymer ; praseodymium(III) carboxylate complex ; double betaine
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract A novel polymeric Pr(III) complex with a new double betaine, namely [{Pr(L1)1.5(H2O)2} n ][ClOli4]3 n ·nH2O (1) (L1 = 1,4-diazoniobicyclo[2,2,2]octane-1,4-dipropionate), has been synthesized and characterized by X-ray analysis. In the title complex, the Pr(III) atom is nine-coordinated by seven oxygen atoms from five L1 ligands and two aqua ligands. Each pair of adjacent praseodymium(III) atoms is linked by a pair of μ3 chelating and bridging carboxylate groups, thus forming an infinite metal···metal chain running parallel to the a direction, and such chains are cross-linked by flexible backbones of L1 ligands into a three-dimensional network with the perchlorate anions and lattice water molecules accommodated in the interstitial space. The title complex crystallizes in the monoclinic space group P21/n with a = 8.085(2), b = 14.316(3), c = 29.775(6) Å, β = 103.04(3)° and Z = 4.
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    URL: http://dx.doi.org/10.1023/A:1022414109261
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  • 16
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    Crystal structures of three substituted pentacyclo[5.4.0.02,6.03,10.05,9]undecanes (1998)
    Springer
    Journal of chemical crystallography 28 (1998), S. 251-258 
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    ISSN: 1572-8854
    Keywords: Crystal structure ; pentacycloundecane
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The crystal structures of three compounds formed via ultimate nucleophilic attack of unsaturated hydrocarbon fragments are reported. Geometries of the bis(vinyl)-, mono(vinyl), and bis(ethynyl)-substituted PCU species are unexceptional. The crystal structures are dictated by the availability of intermolecular hydrogen bonding.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1023/A:1021893001351
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  • 17
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    Molecular structure and absolute configuration of (+)-(1R, 2S, 6R, 7S, 1′R)-5-(1′-phenylethylamino)-endo-tricyclo[5.2.1.02,6]deca-4,8-dien-3-one (1998)
    Springer
    Journal of chemical crystallography 28 (1998), S. 497-499 
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    ISSN: 1572-8854
    Keywords: Crystal structure ; tricyclodecadienone ; enaminone ; resolution
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The crystal and molecular structure of (+)-(1R, 2S, 6R, 7S, 1′R)-5-(1′-phenylethylamino)-endo-tricyclo[5.2.1.02,6]deca-4,8-dien-3-one is described. Based on the known absolute configuration (R) of the α-phenylethylamine moiety the X-ray analysis revealed the absolute configuration of the title compound. The structure was refined to R 1 = 0.0298 for 1950 reflections (with I 〉 2σ(I)). Crystal data: C18H19NO, monoclinic, space group P21, a = 6.7406(4), b = 9.959(2), c = 11.3123(8)Å, β = 102.969(5), V = 740.0(2)Å3, and Z = 2.
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    URL: http://dx.doi.org/10.1023/A:1021733108852
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  • 18
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    Molecular structure and absolute configuration of (−)-(1R, 2S, 6R, 7S, 2′S)-5-(2′-hydroxymethylpyrrolidin-1′-yl)-endo-tricyclo[5.2.1.02,6]deca-4,8-dien-3-one (1998)
    Springer
    Journal of chemical crystallography 28 (1998), S. 493-495 
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    ISSN: 1572-8854
    Keywords: Crystal structure ; tricyclodecadienone ; enaminone ; dynamic kinetic resolution
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The crystal and molecular structure of (−)-(1R, 2S, 6R, 7S, 2′S)-5-(2′-hydroxymethyl-pyrrolidin-1′-yl)-endo-tricyclo[5.2.1.02,6]deca-4,8-dien-3-one is described. Knowing the absolute configuration of the prolinol moiety (S) the X-ray diffraction study established the absolute configuration of the title compound. The structure was refined to R 1 = 0.0322 for 1237 reflections (with I 〉 2σ(I)). Crystal data: C15H19NO2, monoclinic, space group P21, a = 6.0757(4), b = 11.3473(5), c = 9.5114(7)Å, β = 104.686(6)°, V = 634.32(7)Å3, and Z = 2.
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    URL: http://dx.doi.org/10.1023/A:1021781024782
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  • 19
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    The crystal structure of 5α,9α-peroxyergosta-7,22-dien-6-one-3β-ol acetate (1998)
    Springer
    Journal of chemical crystallography 28 (1998), S. 239-241 
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    ISSN: 1572-8854
    Keywords: Crystal structure ; ergosterol peroxide
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract Ergosterol acetate, in pyridine, reacts with hydrogen peroxide and catalytic amounts of FeCl3 to afford the unusual product 5α,9α-peroxyergosta-7,22-dien-6-one-3β-ol acetate. The peroxide, in the title structure, is seen to bridge the C5 and C9 positions of the sterol backbone. Crystal data: C30H44O5, orthorhombic, P212121, a = 6.552(2), b = 11.048(8), c = 37.60(2), V = 2772(3)Å3, Z = 4.
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    URL: http://dx.doi.org/10.1023/A:1022486730643
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  • 20
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    The crystal structure of hexabenzoylhexaazaisowurtzitane (1998)
    Springer
    Journal of chemical crystallography 28 (1998), S. 593-596 
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    ISSN: 1572-8854
    Keywords: Crystal structure ; cage compound ; hexabenzoylhexaazaisowurtzitane
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The crystal and molecular structure of an interesting cage compound is described. Crystal data: C48H36N6O6·(CH3)2CO; monoclinic; space group: P2 1 /n; a = 14.948(3) Å, b = 15.079(3) Å, c = 19.539(4)Å, β = 93.93(3)°, V = 4394(2)Å3; and Z = 4.
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    URL: http://dx.doi.org/10.1023/A:1022452707772
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  • 21
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    Structural study of the molecular complex in crystals of brucine with pantolactone (1999)
    Springer
    Journal of chemical crystallography 29 (1999), S. 121-125 
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    ISSN: 1572-8854
    Keywords: Crystal structure ; brucine ; pantolactone ; molecular complex ; chiral resolution
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract We have determined an X-ray crystal structure, a = 12.482(1), b = 14.349(1), c = 14.342(1) Å, orthorhombic, P212121 for a molecular complex of brucine with pantolactone. The crystal structure is composed of corrugated sheets of brucine molecules containing the guest pantolactone molecules. The conformational twist of the pyrrolidine ring in brucine may probably be important in projecting the amine N2 to provide a strong and specific binding site for a chiral complexation. The pseudo-equatorial orientation of the hydroxyl group of the pantolactone anchors itself for binding via hydrogen bonding. In the crystal packing, the pantolactone molecules form helices and the brucine molecules are attached to these helices by O=H···N hydrogen bonds.
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    URL: http://dx.doi.org/10.1023/A:1009543903373
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  • 22
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    Crystal structure of Pt(S2COEt)2 (1994)
    Springer
    Journal of chemical crystallography 24 (1994), S. 711-714 
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    ISSN: 1572-8854
    Keywords: Crystal structure ; platinum ; xanthate ; square planar
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The crystals of Pt(S2COEt)2 are orthorhombic, Pbca, with (at 20°C)a=7.799(3),b=7.368(6),c=20.588(7) Å,D cale=2.46g cm−3 forZ=4. The platinum atom resides on a crystallographic center of inversion and is bound to the four sulfur atoms of the xanthato ligand in a square planar geometry. The Pt−S distances are 2.313(6) and 2.320(7) Å with an intraligand S−Pt−S angle of 75.1(2)°.
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    Highly stereoselective sodium borohydride promoted reduction ofendo-5-acetyl-1,2,3,4-tetrachloro-7,7-dimethoxynorborn-2-ene (1995)
    Springer
    Journal of chemical crystallography 25 (1995), S. 657-660 
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    ISSN: 1572-8854
    Keywords: Crystal structure ; norbornene ; stereoselective reduction
    Source: Springer Online Journal Archives 1860-2000
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    Notes: Abstract Racemicendo-5-acetyl-1,2,3,4-tetrachloro-7,7-dimethoxynorborn-2-ene was stereoselectively reduced by sodium borohydride to give only theS,S orR,R diastereomers. The crystal structure of the product displays no unusual features.
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    Structure of 2-acetoxy-1,2-di(1-adamantyl)ethanone (1995)
    Springer
    Journal of chemical crystallography 25 (1995), S. 291-294 
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    ISSN: 1572-8854
    Keywords: Crystal structure ; 1,2-di(1-adamantyl)ethene
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The structure of 2-acetoxy-1,2-di(1-adamantyl)ethanone is reported. The steric requirements of the two adamantyl groups affect the structure in three ways—a slight elongation of the central bond, a small expansion of the angles about the central bond, and a conformation in which the C(sp2)-connected adamantyl group virtually bisects the large substituents attached to the sp3 carbon.
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    Structure of a PCU-derived pinacol formed via sodiumpromoted reductive dimerization of pentacyclo[5.4.0.02,6.03,10.05,9]undecane-8,11-dione monoethylene ketal (1995)
    Springer
    Journal of chemical crystallography 25 (1995), S. 517-520 
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    ISSN: 1572-8854
    Keywords: Crystal structure ; pinacol ; reductive dimerization
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The pinacol resulting from sodium promoted reductive coupling of pentacyclo[5.4.0.02,6.-03,10.05,9]undecane-8,11-dione monoethylene ketal possesses a conformation, dictated by intramolecular hydrogen bonding, that lies midway between eclipsed and staggered. The C−C and C−O distances in the pinacol unit are, respectively, longer and shorter than usual, and all parameters are as expected.
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    Crystal and molecular structure determination, TGA-DTA, and infrared and Raman spectra of rubidium nitroprusside, Rb2[Fe(CN)5NO] (1996)
    Springer
    Journal of chemical crystallography 26 (1996), S. 325-330 
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    ISSN: 1572-8854
    Keywords: Crystal structure ; rubidium nitroprusside ; IR ; Raman ; thermal analysis
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The title compound, Rb2[Fe(CN)5NO], crystallizes in the space group P212121, witha=5.687(1),b=15.956(2),c=12.645(3) Å, andZ=4. Anions are in equivalent C1 sites (one per asymmetric unit) and are slightly distorted octahedra (C4v ideal symmetry). TGA and DTA curves and vibrational (infrared and Raman) spectra of Rb2[Fe(CN)5NO] were obtained. Results are interpreted in view of the crystal structure of the compound and the behavior of related substances.
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    Thermodynamic vs. kinetic control in the Diels-Alder cycloaddition of cyclopentadiene to 2,3-dicyano-p-benzoquinone (1996)
    Springer
    Journal of chemical crystallography 26 (1996), S. 281-286 
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    ISSN: 1572-8854
    Keywords: Crystal structure ; cyclopentadiene ; 2,3-dicyano-p-benzoquinone ; Diels-Alder reaction
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract Diels-Alder cycloaddition of cyclopentadiene (1a) to 2,3-dicyano-p-benzoquinone (2a), when performed in methanol solvent at ambient temperature, proceeds with kinetic control to afford 1α,4α,4aβ,8aβ-tetrahydro-5,8-dioxo-1,4-methanonaphthalene-4a,8a-dicarbonitrile (7, 77% yield). However, when this cycloaddition is performed by refluxing an equimolar solution of1a and2a in benzene for 3 h, the product of thermodynamic control, i.e., 1α,4α,4aα,8aα-tetrahydro-5,8-dioxo-1,4-methanonaphthalene-6,7-dicarbonitrile (3a) is obtained in 64% yield. The structure of3a was confirmed by an analysis of the reduced intramolecular photocyclization product,9.
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    Crystal and molecular structure of (2E,4S,10R)-4-hydroxy-2-undecen-10-olide (nor-patulolide C), C11H18O3 (1996)
    Springer
    Journal of chemical crystallography 26 (1996), S. 305-308 
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    ISSN: 1572-8854
    Keywords: Crystal structure ; undecen-olid ; nor-patulolide
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The stereogeometry and absolute configuration of the title compound has been proved by an X-ray diffraction analysis. Crystal data: monoclinic, P21,a=7.7976(2),b=7.8288(2),c=8.9791(4) Å, β=90.331(4)o, Z=2. The crystal structure has been solved by vector search methods and refined toR=0.042 for 1798 observed reflections.
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    Crystal and molecular structure of diphenylphosphinylacetic acid (1996)
    Springer
    Journal of chemical crystallography 26 (1996), S. 361-364 
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    ISSN: 1572-8854
    Keywords: Crystal structure ; carboxylic acid ; phosphine oxide ; hydrogen bonding
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract Diphenylphosphinylacetic acid crystallizes in the monoclinic space groupP2l/n with unit cell dimensionsa=5.6875(7),b=17.049(4),c=13.471(2) Å, β=93.36(1)° and Z=4. The molecular packing consists of hydrogen bonded chains arising from intermolecular interactions between a carboxylic acid hydroxyl group and an oxygen of an adjacent phosphine oxide moiety.
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    Tetracyclo[6.3.0.04,11.05,9]undecane-2,7-dione (1996)
    Springer
    Journal of chemical crystallography 26 (1996), S. 425-428 
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    ISSN: 1572-8854
    Keywords: Crystal structure ; tetracyclo[6.3.0.04,11.05,9]undecane-2,7-dione
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The compound crystallizes in the triclinic space group, $$P\bar 1$$ , witha=6.7702(4),b=7.0180(4),c=9.1960(7) Å, α=92.457(6), β=96.150(6), γ=93.444(5)°, andZ=2. The structure contains a rather short intramolecular H...H contact of 2.26(4) Å.
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    Crystal structure of strontium potassium arsenate octahydrate (1998)
    Springer
    Journal of chemical crystallography 28 (1998), S. 741-746 
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    ISSN: 1572-8854
    Keywords: Crystal structure ; hydrated ions ; ionic hydration ; strontium arsenate ; struvites ; struvite-type structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The crystal structure of strontium potassium arsenate octahydrate, SrKAsO4·8H2O, has been determined by single crystal X-ray diffraction. The crystals are tetragonal, a = 7.144(1), c = 23.613(2) Å, space group I41md (No. 109), Z = 4, V = 1205.1(1) Å3, and d c = 2.258 g cm−3. All cations and anions in this compound are completely surrounded by water molecules. Sr2+ and K+ ions are each coordinated to eight water molecules arranged in an approximately square antiprism. The [Sr(H2O)8]2+ polyhedron shares one face of four water molecules with a [K(H2O)8]+ polyhedron forming O4-Sr-O4-K-O4 polyhedra. The O4-Sr-O4-K-O4 units are linked together through a pair of edge-sharing linkages of the outer water molecules, alternating along the a-axis and b-axis. The hydrated cation polyhedra appear to define the host lattice, which accommodates the AsO 4 3- ion in the interstitial space. The environment of the AsO 4 3- ion consists of 16 water molecules; each oxygen atom is the acceptor in hydrogen bonds from four water molecules. The pair distances associated with this environment may be used in investigations of the structure of hydrated 4 n- ions in solutions. Each water molecule is coordinated to one Sr and one K, and hydrogen bonded to two O atoms of two different AsO 4 3- ions. There is no hydrogen bonding between water molecules.
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    Crystal structures of a series of 3,7-bis-(arylazo)-1,3,5,7-tetraazabicyclo[3.3.1]nonanes (1998)
    Springer
    Journal of chemical crystallography 28 (1998), S. 797-809 
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    ISSN: 1572-8854
    Keywords: Crystal structure ; bicyclononane ; triazene ; bis-triazene ; nitrile substituent ; nitro substituent ; trifluoromethyl substituent ; hydrogen bonding
    Source: Springer Online Journal Archives 1860-2000
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    Notes: Abstract The crystal and molecular structure of a series of 3,7-bis(arylazo)-1,3,5,7-tetraazabicyclo[3.3.1] nonanes (1a–d) have been determined by single crystal X-ray diffraction analysis. All four compounds have the same feature, that the tetraazabicyclononane unit assumes a cage-like structure with the aryltriazene moieties lying parallel to one another so that the aryl rings are held together by π – π stacking. Crystal data: 1a C17H18N10O4, triclinic, space group P − 1, a = 9.8899(10), b = 13.0845(13), c = 16.458(2) Å, α = 94.095(2)°, β = 107.004(2)°, γ = 111.027(2)°, V = 1863.5(3) Å3 and Z = 4; 1b, C19H18F6N8, orthorhombic, space group Pbca, a = 15.3210(8), b = 10.9512(6), c = 24.5698(13) Å, V = 4122.4(4) Å3 and Z = 8; 1c C19H18N10, monoclinic, space group P21/n a = 6.3742(6), b = 13.7343(13), c = 21.542(2)Å, β = 97.738(2)°, V = 1868.8(3) Å3, and Z = 4; 1d, C19H18N10, monoclinic, space group P21/c, a = 18.205(2), b = 17.398(2), c = 12.784(12) Å, β = 109.480(2)°, V = 3818.0(6) Å3, and Z = 8.
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    Characterization and structural analyses of trimethoxy and triethoxybenzo[b]thiophene (1998)
    Springer
    Journal of chemical crystallography 28 (1998), S. 289-295 
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    ISSN: 1572-8854
    Keywords: Crystal structure ; centrosymmetric ; methoxybenzo [b] thiophene ; estrogen receptor ; tubulin
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The crystal and molecular structures of two methoxybenzo [b] thiophenes have been determined by three-dimensional, single-crystal X-ray diffractometry. Both 3-(3′,4′,5′-trimethoxybenzoyl)-2-(4′-methoxyphenyl)-6-methoxybenzo[b]thiophene and 3-(3′,4′,5′-triethoxybenzoyl)-2-(4′-methoxyphenyl)-6-methoxybenzo[b]thiophene (hereafter referred to as I and II, respectively) crystallize in the triclinic centrosymmetric space group $$P \bar 1$$ (No. 2, C1) with two formula units per cell with a = 6.842(1) Å, b = 12.602(2) Å, c = 13.815(2) Å, α = 94.80(1)°, β = 98.27(2)°, and γ = 100.59(2)° and a = 10.600(1), b = 11.415(2), c = 12.137(2) Å, α = 94.57(1)°, β = 101.18(1)°, and γ = 110.45(1)°, respectively. The phase problems were solved by direct methods and the respective final full-matrix least-squares refinements converged to R = 0.039 and 0.068. The structures differ in the orientation of the trimethoxy and triethoxy groups of the benzoyl ligands. The molecules in the crystal lattice are held together by van der Waals forces. Selected bond distances, angles, and torsion angles are tabularized as well as reference to the synthesis of the title compounds and peripheral studies.
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    Synthesis and crystal structure of a polymeric erbium(III)–sodium(I) coordination complex of picolinic acid N-oxide (1998)
    Springer
    Journal of chemical crystallography 28 (1998), S. 413-418 
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    ISSN: 1572-8854
    Keywords: Crystal structure ; coordination polymer ; erbium(III)–sodium(I) carboxylate complex ; picolinic acid N-oxide
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract A new Er(III)–Na(I) coordination polymer of stoichiometry [NaEr2L5(H2O)6(NO3)](NO3)·3.5H2O (HL = picolinic acid N-oxide) has been synthesized and characterized by single-crystal X-ray analysis. Crystals are triclinic, PĪ with a = 9.823(2), b = 12.453(2), c = 20.643(4) Å; α = 98.49(3), (β = 101.40(3), γ = 108.69(3)°; V = 2284(1) Å3; Z = 2. Of the two independent eight-coordinate erbium(III) ions in this complex, one is surrounded by four bidentate chelating L ligands, and the other by one bidentate chelating L ligand, four aqua ligands and two anti-carboxylate oxygen atoms from two neighboring [ErL4] units. The sodium(I) ion is in a distorted octahedral environment, being coordinated by a unidentate nitrate anion, three aqua ligands and two anti-carboxylate oxygen atoms from two adjacent [ErL4] units. The complex is built from zigzag chains of syn-anti carboxylate-bridged erbium(III) moieties directed in the a direction, which are cross-linked pairwise by aqua-bridgeddimericsodium(I) units. The resulting composite polymeric chains are further connected by hydrogen bonds to form a three-dimensional network.
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    Crystal structure and two-stage hydrolysis of dimethoxo (meso-tetra(4-methoxyphenylporphyrinato))tin(IV), Sn(tmpp)(OMe)2 (1998)
    Springer
    Journal of chemical crystallography 28 (1998), S. 481-486 
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    ISSN: 1572-8854
    Keywords: Crystal structure ; tin porphyrin ; two-stage hydrolysis ; methanolate ; trans equivalent axial ligand
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract In this work, we determine the crystal structure of dimethoxo(meso-tetra(4-methoxyphenylporphyrinato))tin(IV), Sn(tmpp)(OMe)2 (1). Experimental results indicate that the tin atom has an octahedral geometry. The geometry around the tin center has Sn(1)–O(5) = 2.020(6), Sn(1)–O(6) = 2.003(7) Å and an average Sn(1)–N = 2.10(1) Å. The two methoxo groups are unidentately coordinated to the tin(IV) atom. Two-stage hydrolysis of Sn(tmpp)(OMe)2 in CDCl3 was observed by 1H and 13C NMR spectroscopy. Compound (1) crystallizes in the space group P21/n with a = 14.7492(1), b = 19.2022(3), c = 16.0806(2) Å, β = 94.104(1)°, and Z = 4.
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    Synthesis and structural characterization of a novel polymeric gadolinium(III)–copper(II) complex of iminodiacetic acid (1998)
    Springer
    Journal of chemical crystallography 28 (1998), S. 475-479 
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    ISSN: 1572-8854
    Keywords: Crystal structure ; coordination polymer ; gadolinium(III)-copper(II) complex ; iminodiacetic acid
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract A novel polymeric Gd2Cu3 complex of iminodiacetic acid (H2L1=NH{CH2COOH}2), namely, Gd2Cu3(L1)6, 1, has been synthesized and structurally characterized. In the title complex, the Gd3+ ion is nine-coordinated by six O atoms from three bidentate chelating carboxylate groups and three O atoms from three anti-anti bridging carboxylic groups of six L1 ligands; the Cu2+ ion is six-coordinated by four O and two N atoms from two chelating L1 ligands. Each pair of Gd(III) atoms is bridged by three L1 ligands, each of which also chelates with one copper(II) ion, thus forming a Gd2Cu3 cluster unit. Such cluster units are cross-linked by flexible L1 ligands into a three-dimensional coordination framework. The title complex crystallizes in the trigonal space group P-3c1 (No. 165) with a = b = 13.433(4), c = 14.770(6) Å; V = 2308(1) Å3; Dcalca = 1.859 g cm−3; Z = 2.
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    Structure of a deaza dimer of 4-methyl-3H-1,2,4-triazole-3,5(4H)-dione (1999)
    Springer
    Journal of chemical crystallography 29 (1999), S. 15-18 
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    ISSN: 1572-8854
    Keywords: Crystal structure ; dimer ; triazole
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The title compound crystallizes in the monoclinic space group, P21/n; a = 9.0024(5), b = 5.8135(3), c = 15.2232(8) Å, β = 91.153(4)° Z = 4; and R = 0.050 based on 853 observed, unique reflections. The structure consists of two fused five-membered triazole rings, oriented relative to each other at 152°.
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    Crystal structures of two substituted biphenyl derivatives: 5,5′-di t-butyl-2-2′-biphenyldiol and 5,5′-dimethyl-2,2′-biphenyldiol (1999)
    Springer
    Journal of chemical crystallography 29 (1999), S. 157-161 
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    ISSN: 1572-8854
    Keywords: Crystal structure ; biphenyl ; mutual orientation ; strong H-bonds
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract 5,5′-Di t-butyl-2,2′-biphenyldiol (I), C20H26O2, crystallizes in the orthorhombic space group P212121 with a = 18.243(2), b = 9.947(2), c = 9.685(3) Å, and Z = 4; 5,5′-dimethyl-2,2′-biphenyldiol (II), C14H14O2, crystallizes in the monoclinic space group P21/c with a = 9.959(2), b = 7.932(3), c = 15.392(2) Å, β = 105.43(2)°, and Z = 4. The aromatic rings are tilted by 52.7(1) and 43.8(1)° to each other in compounds (I) and (II), respectively. Strong intra- and inter-molecular H-bonds connect the molecules in the crystals.
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    Synthesis, spectroscopic studies, and crystal structure of tris(tetra-n-butylammonium) hexakisisothiocyanatoindate(III) (1999)
    Springer
    Journal of chemical crystallography 29 (1999), S. 317-321 
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    ISSN: 1572-8854
    Keywords: Crystal structure ; indium complexes ; isothiocyanate complexes ; octahedral coordination
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The reaction of a 1:10 molar ratio between indium chloride and tetra-n-butylammonium thiocyanate in ethanol affords the complex [(n-C4H9)4N]3[In(NCS)6] (1), the structure of which has been established by X-ray diffraction. This compound crystallizes in the cubic space group Pa3¯ with eight formula units in the unit cell. The formula unit consists of three separate cationic tetra-n-butylammonium groups and an independent hexakisisothiocyanatoindium anionic group. The six near linear thiocyanate ligands coordinate octahedrally through the nitrogen atom to the indium metal center. The coordination of the n-butyl groups to the ammonium-nitrogen atom is tetrahedral. The complex has also been characterized by IR, 1H and 13C NMR, physical properties, and X-ray powder analysis.
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    Crystal structures of a series of 3,8-di[-2-aryl-1-azenyl]-1,3,6,8-tetraazabicyclo[4.4.1]undecanes (1999)
    Springer
    Journal of chemical crystallography 29 (1999), S. 145-156 
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    ISSN: 1572-8854
    Keywords: Crystal structure ; bicycloundecane ; triazene ; bis-triazene ; nitro substituent ; carboalkoxy substituent ; π–π stacking
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The crystal and molecular structure of a series of 3,8-di[-2-aryl-1-azenyl]-1,3,6,8-tetraazabicyclo[4.4.1]undecanes (1–5) have been determined by single crystal X-ray diffraction analysis. In all five compounds, the tetraazabicycloundecane portion of the molecule assumes a cage-like, folded structure with the aryltriazene moieties aligned approximately parallel; the structure is held in the folded configuration by either intramolecular or intermolecular π–π stacking forces. Crystal data: 1 C19H22N10O4, monoclinic space group P21/c, a = 10.1846(7), b = 9.9556(7), c = 20.819(2) Å, β = 98.725(1)°, V = 2086.5 (3) Å3, Z = 4; 2 C23H28N8O4, triclinic, space group Pī, a = 6.7064(7), b = 12.9662(14), c = 14.054(2) Å, α = 94.796(2), β = 91.621(2), γ = 104.836(2)°, V = 1175.7(2) Å3, Z = 2; 3 C19H22N10O4, monoclinic, space group P21/c, a = 14.237(2), b = 13.520(2), c = 11.5805(12) Å, β = 113.514(2)°, V = 2044.0(4) Å3, Z = 4; 4 C21H22N10, monoclinic, space group C2/c, a = 54.247(3), b = 11.5531(7), c = 12.9670(7) Å, β = 95.710(1)°, V = 8086.4(8) Å3, Z = 16; 5 C25H32N8 04, monoclinic, space group P21/c, a = 10.2908(7), b = 16.5687(12), c = 15.1662(10) Å, β = 94,188(1)°, V = 2579.0(3) Å3, Z = 4.
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    Synthesis and crystal structure of 4,5-dibromo[2.1.1]triblattene (1999)
    Springer
    Journal of chemical crystallography 29 (1999), S. 351-354 
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    ISSN: 1572-8854
    Keywords: Crystal structure ; dibromotriblattene
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract Reaction of 4-bromopentacyclo[7.3.0.02,7.03,11.06,10]dodec-11-ene (1) with Br2—CCl4 afforded 4,4,5-tribromopentacyclo[7.3.0.02,7.03,11.06,10]dodecane (2) in 89–94% yield. Subsequent treatment of 2 with KOt-Bu-t-BuOH resulted in competitive elimination of the elements of HBr and of Br2 with concomitant formation of 4,5-dibromopentacyclo[7.3.0.02,7.03,11.06,10]dodec-11-ene (3, 76%) and 1 (17%), respectively. The structure of 3 was established unequivocally via application of X-ray crystallographic methods. Crystal data for 3: monoclinic, C2/c, a = 9.895(1), b = 9.0963(7), c = 12.471(1) Å, β = 106.875(8)°, z = 4.
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    Synthesis, crystal structure, and molecular modeling (AM1) of Methyl 6-chloro-4-(2-chlorophenyl)-5-formyl-2-methyl-1, 4-dihydropyridine-3-carboxylate (2000)
    Springer
    Journal of chemical crystallography 30 (2000), S. 237-243 
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    ISSN: 1572-8854
    Keywords: Crystal structure ; AM1 ; x-ray diffraction ; dihydropiridines
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The synthesis and structural characterization of Methyl 6-chloro-4-(2-chlorophenyl)-5-formyl-2-methyl-1,4-dihydropyridine-3-carboxylate is described. The structure was refined to R1 = 0.0470 for 2665 reflections (with I 〉 2σ(I)). Crystal data: C15H13C12NO3, monoclinic,space group P21/c, a = 11.163(9), b = 14.484(8), c = 9.422(7) Å, V = 1512.9(19) Å3, Z = 4. The results of crystallographic and molecular modeling (AM1) were compared. The Cl atom attached to the phenyl group has two possible orientations, having 75% (sp) and 25% (ap) occupancy, respectively. The molecules in the crystal are held together by means of intermolecular hydrogen bonds of the type N=H...O and by C=H...O interactions.
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    Synthesis and crystal structure of a tetranuclear manganese(IV) cluster [L4Mn4O6](ClO4)4·2H2O (L = 1,4,7-triazacyclononane) (2000)
    Springer
    Journal of chemical crystallography 30 (2000), S. 251-254 
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    ISSN: 1572-8854
    Keywords: Crystal structure ; manganese(IV) cluster ; adamantane-shaped complex ; tetranuclear complex
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract A tetranuclear manganese (IV) complex, [L4Mn4O6](ClO4)4·2H2O (1), with 1,4,7-triazacyclononane (L) as the capping ligands, has been synthesized and characterized by X-ray diffraction; monoclinic, space group P21/n with a = 21.335(6) Å, b = 11.387(3) Å, c = 21.788 (6) Å, β = 111.410 (6)°, V = 4928 (2) Å, Z = 4. Each manganese atom has a distorted octahedral environment comprised of three facially coordinated amine nitrogen atoms and three oxygen atoms, and the cation is an idealized tetrahedron. The Mn4O6 4+ cation corresponds to an adamantane skeleton.
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    Structure of a C2-symmetric bis(benzyloxy)trishomocubanone (1995)
    Springer
    Journal of chemical crystallography 25 (1995), S. 747-750 
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    ISSN: 1572-8854
    Keywords: Crystal structure ; trishomocubanone
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The structure of a bis(benzyloxy)trishomocubanone with molecular C2 symmetry reveals that substitution of benzyloxy groups has little effect on the trishomocubane cage.
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  • 45
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    Crystal structure of ethyl 4-methylthio-3-phenyl-2-thioxo-2,3-dihydro-1,3-oxazole-5-carboxylate (1995)
    Springer
    Journal of chemical crystallography 25 (1995), S. 237-240 
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    ISSN: 1572-8854
    Keywords: Crystal structure ; 1,3-oxazoline-2-thione ; resonance structures
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The title compound C13H13NO3S2 crystallizes in the triclinic space group $$P\bar 1$$ (Z=2) with lattice constantsa=8.382(2),b=10.042(2),c=10.134(2) Å, α=119.35(1)°, β=101.40(1)° and γ=90.54(1)°. The interplanar angle between the least squares planes of the 1,3-oxazoline ring and the phenyl ring amounts to 90.2°, thus hindering conjugation between the benzene and heterocyclic system. The observed bond parameters of the five-membered heterocycle suggest a significant contribution from a zwitterionic dipolar limiting structure [38.7(5)%] to the description of this ring system. The particular contributions of the resonance structures were estimated by calculations using the HOSE model on the base of the observed bond lengths.
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  • 46
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    Synthesis and structure ofexo-11-cyano-endo-11-(trimethylsilyloxy)pentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-one (1995)
    Springer
    Journal of chemical crystallography 25 (1995), S. 267-271 
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    ISSN: 1572-8854
    Keywords: Crystal structure ; pentacycloundecan-8-one ; pentacycloundecane-8,11-dione
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The crystal structure of an asymmetric pentacyclo[5.4.0.02,6.03,10.05,9]undecan-8,11-dione derivative is reported, in which Me3SiCN has been added across one of the keto groups. The cage structure demonstrates the expected effects of this addition.
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    Structure of the product formed via Cu(I)-promoted oxidative dimerization ofexo-8-ethynylpentacyclo[5.4.0.02,6.03,10.05.9]undecan-endo-8-ol (1995)
    Springer
    Journal of chemical crystallography 25 (1995), S. 543-547 
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    ISSN: 1572-8854
    Keywords: Crystal structure ; diyne ; oxidative dimerization
    Source: Springer Online Journal Archives 1860-2000
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    Notes: Abstract The structure consists of two acetyl-substituted PCU cages linked by a diyne fragment. The conformation about the linker is midway between staggered and eclipsed, and the acetyl groups are somewhat distorted due to the proximity to the bulky cage units.
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  • 48
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    Crystal structure oftrans-tetrachlorobis[2-(2-1H-imidazolyl)-1H-imidazolium]cadmium(II), [Cd(H3biim)2Cl4] (1996)
    Springer
    Journal of chemical crystallography 26 (1996), S. 695-699 
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    ISSN: 1572-8854
    Keywords: Crystal structure ; 2,2'-bi-1H-imidazole ; cadmium chloride
    Source: Springer Online Journal Archives 1860-2000
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    Notes: Abstract The reaction between cadmium(II) chloride and 2,2'-bi-1H-imidazole (H2biim) in an acidic solution affords [Cd(H3biim)2Cl4] (H3biim=2-(2-1H-imidazolyl)-1H-imidazolium) in 63% yield. The compound crystallizes in the triclinic space groupP1, wherea=8.072(2),b=8.100(2),c=8.593(2) Å, α=75.89(2), β=62.94(2), γ=63.29(1)°,V=446.4(2) Å3, andZ=1. The central Cd atom exhibits an octahedral geometry composed of a Cl4N2 core. The Cd-N bond distance is 2.392(2) Å. Cd−Cl distances are 2.5919(9) and 2.671(1) Å.
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    X-ray structures of two methoxybenzo[b]thiophenes (1996)
    Springer
    Journal of chemical crystallography 26 (1996), S. 801-806 
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    ISSN: 1572-8854
    Keywords: Crystal structure ; centrosymmetric ; methoxybenzo[b]thiophene ; estrogen receptor ; tubulin
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The crystal and molecular structures of two methoxybenzo[b]thiophenes have been determined by three-dimensional, single-crystal X-ray diffractometry. Both 3-(4′-hydroxy-3′, 5′-dimethoxybenzoyl)-2-(4′-methoxyphenyl)-6-methoxybenzo[b]thiophene and 3-(2′,6′-dimethoxybenzoyl)-2-(4′-methoxyphenyl)-6-methoxybenzo[b]thiophene (hereafter referred to asI andII, respectively) crystallize in the monoclinic centrosymmetric space groupP21/n (No. 14, C 2h 5 ) with four formula units-per cell witha=6.866(1),b=28.638(2),c=11.830(2) Å, and β=105.52(1)° anda=9.328(1),b=7.977(1),c=29.650(4) Å, and β=97.87(1)°, respectively. The phase problems were solved by direct methods and the respective final full-matrix least-squares refinements converged toR=0.046 and 0.031. The structures differ in the positioning of the dimethoxy groups of the benzoyl ligands and the addition of a hydroxyl group inI. The molecules in the crystal lattice are held together by van der Waals forces plus the addition of hydrogen bonding in compoundI. Selected bond distances and angles and torsion angles are tabularized.
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    Reaction of vinylmagnesium bromide with hexacyclo[10.2.1.02,11.04,9.04,14.09,13]pentadeca-5,7-diene-3,10-dione: Transannular hemiketal formation (1996)
    Springer
    Journal of chemical crystallography 26 (1996), S. 429-433 
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    ISSN: 1572-8854
    Keywords: Crystal structure ; hexacyclopentadeca-5,7-diene-3,10-dione
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract Reaction between vinylmagnesium bromide and the cage dione leads to attack of only one equivalent of Grignard and intramolecular nucleophilic attack on the second ketone. The product compound crystallizes in the monoclinic space group, P21/a, witha=9.509(1),b=11.071(2),c=12.492(4) Å, β=104.32(2)°, andZ=4.
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    The crystal and molecular structure of 6,8,15,16b,16c,17-hexahydro-16b,16c-diphenyl-7H,16H-6a,7a,15a,16a-tetraazanaphtho[5,6]azulano[2,1,8-ij]naptho[f]azulene-7,16-dione (1996)
    Springer
    Journal of chemical crystallography 26 (1996), S. 365-368 
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    ISSN: 1572-8854
    Keywords: Crystal structure ; receptor ; clip shaped molecule
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The crystal and molecular structure of a clip containing molecule is described. The structure was solved by vector search methods and refined by least squares methods toR l=0.0768 [I〉2σ(I)]. Crystal data: C40H30N4O2·HCCl3, triclinic, space group $$P\bar 1$$ ,a=9.302(2),b=12.981(2),c=15.765(2)Å, α=65.91(2)°, β=76.40(2)°, γ=80.15(1)°,V=1682.9(4)Å3, Z=2.
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    Synthesis and X-ray analysis of 1-((1S)-phenylethyl)-azetidine-(2R)-piperidinamide (1996)
    Springer
    Journal of chemical crystallography 26 (1996), S. 639-642 
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    ISSN: 1572-8854
    Keywords: Crystal structure ; chiral auxiliaries
    Source: Springer Online Journal Archives 1860-2000
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    Notes: Abstract The crystal and molecular structure of a new azetidine-2-carboxylic amide derivative is described. The structure was solved by direct methods and refined by least squares methods toR1=0.0393 for 4264 reflections (withI〉2σ(I)) The structure consists of two independent molecules which are chemically the same with slight differences in geometry. Crystal data: C17H24N2O, monoclinic, space groupP21,a=8.3782(4),b=20.0342(13),c=9.7769(8) Å, β=109.687(6)°,V=1545.1(2)Å3,Z=4.
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    Crystal structures of two 1,2-bis-(1-aryl-3-methyltriazene-3-yl-)ethanes with aryl substituents of opposite polarity (1998)
    Springer
    Journal of chemical crystallography 28 (1998), S. 5-10 
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    ISSN: 1572-8854
    Keywords: Crystal structure ; triazene ; bis-triazene ; nitrile substituent ; methoxy substituent ; hydrogen bonding
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The crystal and molecular structure of 1,2-bis-{1-(2-cyanophenyl)-3-methyltriazen-3-yl-}ethane (1) and 1,2-bis-{1-(2-methoxyphenyl)-3-methyltriazen-3-yl-}ethane (2) have been determined by single crystal X-ray diffraction analysis. Bis-triazene (1) exists as the “staggered” conformation in the solid state, with an anti-anti configuration around the N2–N3 bond of the triazene units, whereas 2 assumes a “gauche” conformation with the syn-syn configuration in the triazene units. Crystal data: 1 C18H18N8, triclinic, space group P −1, a = 6.108(2), b = 8.118(3), c = 9.600(4)Å, α = 101.37(7)°, β = 96.47(7)°, γ = 102.71(5)°, V = 449.1(3)Å3, Z = 2; 2 C18H24N6O2, monoclinic, space group P 21/n, a = 13.119(5), b = 7.745(2), c = 19.201(2)Å, β = 96.47(7)°, V = 1910.3(9)Å3, Z = 4.
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    Crystal structures of the hydrated disodium and paraquat salts of 1,8-disulfonato-3,4,5,6-acridinetetracarboxylic acid (1998)
    Springer
    Journal of chemical crystallography 28 (1998), S. 39-46 
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    ISSN: 1572-8854
    Keywords: Crystal structure ; 1,8-disulfonato-3,4,5,6-acridinetetracarboxylic acid ; 3,4,5,6-tetracarboxyacridine-1,8-disulfonate ; paraquat ; hydrate
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract Two hydrated salts of 1,8-disulfonato-3,4,5,6-acridinetetracarboxylic acid, H2L, have been characterized by single-crystal X-ray analysis. Compound 1, Na2L·9 $$ - \frac{1}{2}$$ H2O, crystallizes in the monoclinic space group C2/c with a = 42.005(1), b = 6.838(1), c = 23.807 (1) Å, β = 122.71 (1)°, and Z = 8. Compound 2, (paraquat)L·2H2O, belongs to the triclinic space group $${P\bar 1}$$ with a = 9.940(1), b = 11.543(1), c = 14.033(1) Å, α = 105.45(1), β = 95.82(1), γ = 100.14(1)° and and Z = 2. All four carboxyl groups in the 3,4,5,6-tetracarboxyacridine-1,8-disulfonate dianion L2− are un-ionized. In 1 the distorted octahedrally coordinated sodium cations, the anions, and the lattice water molecules are joined together by hydrogen bonds to generate a three-dimensional network. In the crystal structure of 2, a host framework composed of L2− ions and water molecules accommodate the paraquat dications within two channel systems running parallel to the a and b axes.
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    Crystal structures of four dibromomethylene-functionalized cage compounds (1998)
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    Journal of chemical crystallography 28 (1998), S. 259-266 
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    ISSN: 1572-8854
    Keywords: Crystal structure ; heptacyclotetradecane ; hexacyclotetradecane
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract Crystal structures of four dibromomethylene-functionalized hexa- and heptacyclotetradecane cages are reported. 7-(Dibromomethylene)heptacyclo[6.6.0.02,6.03,13.04,11.05,9.010,14]tetradecane (3): orthorhombic, Pnma, a = 14.744(1), b = 11.237(1), c = 7.4625(7) Å Z = 4; R = 0.0531 for 504 observed reflections. 7,12-Bis(dibromomethylene)heptacyclo[6.6.0.02,6.03,13-04,11 .05,9.010,14]tetradecane (4): monoclinic, I2/a, a = 11.257(1), b = 9.5844(8), c = 13.884(2) Å, β = 92.254(8)° Z = 4; R = 0.0413 for 663 observed reflections. 10,14-bis(dibromomethylene)hexacyclo[6.6.0.02,6.03,13.04,11.05,9]tetradecane (6): monoclinic, P21/n, a = 8.118(1), b = 15.273(4), c = 12.826(3) Å, β = 104.20(1)° Z = 4; R = 0.0384 for 1392 observed reflections. 14-(dibromomethylene)hexacyclo[6.6.0.02,6.03,13.04,11.05,9]tetradecan-10-one (7): monoclinic, P21/n, a = 8.2879(7), b = 15.273(1), c = 10.0565(9) Å, β = 92.271(8)° Z = 4; R = 0.0320 for 1402 observed reflections. The functional groups lead to slight shortening of bond lengths.
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    A dinuclear cyano-bridged complex based on hexacyanoferrate(III) and samarium(III) nitrate: synthesis and crystal structure (1998)
    Springer
    Journal of chemical crystallography 28 (1998), S. 303-307 
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    ISSN: 1572-8854
    Keywords: Crystal structure ; samarium(III) complexes ; iron(III) complexes ; cyanide-bridges ; dinuclear complexes
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract A new complex, [Sm(DMF)4(H2O)4Fe(CN)6]·H2O (DMF = N, N-dimethylformamide), has been synthesized and characterized by X-ray single crystal structure and thermogravimetric analyses. The complex crystallizes in the P21/n space group, with lattice parameters a = 17.583(4) Å, b = 8.870(2) Å, c = 19.845(6) Å, β = 95.98(3)°, V = 3078(1) Å3, D x = 1.679 Mg m−3, D m = 1.65(1) Mg m−3, Z = 4. The molecular structure shows that a cyano-bridged bimetallic structure is obtained. The Sm atom is coordinated by eight oxygen atoms of four water molecules and four DMF molecules and one nitrogen atom of the bridging cyanide ligand. The iron atom assumes approximately an octahedral environment surrounded by six CN ligands. The hydrate water molecule is hydrogen-bonded to one of the O atoms bound to Sm. Each terminal CN ligand of the Fe(CN) 6 3− entity is hydrogen-bonded to some O atoms of water molecules. An infrared spectrum is also reported.
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    Gold(III)-pteridine compounds: synthesis, spectral, and X-ray diffraction studies on new adducts between sodium tetrabromoaurate(III) and lumazine derivatives (1998)
    Springer
    Journal of chemical crystallography 28 (1998), S. 565-570 
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    ISSN: 1572-8854
    Keywords: Crystal structure ; complexes ; pteridine ; lumazine
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract In aqueous hydrobromic medium, Na[AuCl4] reacts with 1,3-dimethyllumazine (1,3-dimethyl-pteridine-2,4(1H,3H)-dione, DLM) or 1,3,6,7-tetramethyllumazine (DLMD) to give three adducts with simplified formulas Na[AuBr4](DLMD), Na[AuBr4](DLM), and Na[AuBr4](DLM)2. These compounds have been characterized by means of analytical techniques, and IR and NMR spectroscopies. Single-crystal x-ray diffraction studies have been made on the Na[AuBr4](DLM)2 compound. The crystals belong to the orthorhombic Pbca space group, with a = 15.249(1), b = 15.238(2), c = 21.563(2) Å, Z = 8, and R = 0.053. The structure consists of planar [AuBr4]− anions and Na+ cations weakly linked to two crystallographically independent DLM molecules. The Na+ cation interacts weakly with four oxygen and one nitrogen atoms from four different pteridine molecules, its environment may be described as a very distorted square pyramid.
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    Molecular structure of AlH3[N(CH2CH2)3CH]2 (1998)
    Springer
    Journal of chemical crystallography 28 (1998), S. 649-651 
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    ISSN: 1572-8854
    Keywords: Crystal structure ; aluminum ; hydride ; complex ; quinuclidine
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract Reaction of AlH3[N(CH2CH2)3CH] with hexamethyltrisiloxane, (OSiMe2)3, gives rise to the bis-quinuclidine complex AlH3[N(CH2CH2)3CH]2, which has been characterized by 1H and 13C NMR spectroscopy and X-ray crystallography. The molecular structure of AlH3[N(CH2CH2)3CH]2 consists of a trigonal bipyramidal aluminum with axial coordination of the quinuclidine ligands. Crystal data: orthorhombic, space group Pbcn, a = 10.6895(9), b = 12.266(1), c = 12.3794(9) Å, V = 1623.2(2) Å3, and Z = 4.
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    Synthesis and crystal structure of a new lithium cyclohexaphosphate hydrate: Li6P6O18·10H2O (1999)
    Springer
    Journal of chemical crystallography 29 (1999), S. 323-327 
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    ISSN: 1572-8854
    Keywords: Crystal structure ; cyclohexaphosphate ; hydrate
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The synthesis and crystal structure of a novel hydrate of lithium cyclohexaphosphate are reported. Li6P6O18·10H2O crystallizes in the space group C2/c with a = 15.113(5), b = 12.006(2), c = 15.892(2) Å, β = 122.85(2)°, and Z = 4. The structure consists of P6O18 ring layers stacked along the c direction in between which are located the lithiumions and water molecules. Two LiO4 tetrahedra share common edges with LiO5 pseudosquare pyramids to form two independant Li3O9 units. About 50% of the water molecules have fractional occupancy rates and form fragments of molecules. A linear relationship is established between the relative cell volume V/Z and the hydration degree, n, for all the known hydrates: Li6P6O18·nH2O.
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    Synthesis and structure of a bis(ethynyl)-substituted oxahexacyclic cage ether (1999)
    Springer
    Journal of chemical crystallography 29 (1999), S. 347-349 
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    ISSN: 1572-8854
    Keywords: Crystal structure ; pentacycloundecane ; triple bonds
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract Intramolecular dehydration of a cage-diol results in the title compound. This crystallizes in the monoclinic space group P21/c; a = 8.6403(8), b = 9.5698(7), c = 14.062(1) Å β = 107.47(7)° and Z = 4.
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    A cobalt(II) complex with the N,N,O-tridentate ligand 6-amino-5-formyl-1,3-dimethyluracilato-benzoyl-hydrazone (1999)
    Springer
    Journal of chemical crystallography 29 (1999), S. 283-286 
    Details
    ISSN: 1572-8854
    Keywords: Crystal structure ; complexes ; cobalt ; benzoylhydrazone
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The crystal structure of bis-(6-amino-5-formyl-1,3-dimethyluracilato benzoylhydrazone)cobalt(II) dimethylformamide solvate is described. This compound crystallizes in the triclinic system, space group P1¯, Z = 2 with a = 9.7368(8), b = 12.346(1), c = 17.184(1) Å, α = 78.372(6), β = 74.585(6), γ = 71.113(5)°, and V = 1869.0(3) Å3. The coordination polyhedron around the metal ion displays a slightly flattened M(NNO)2 octahedral shape. Both ligands bind in a trident fashion through the benzoylic oxygen atom, the hydrazone nitrogen atom closer to the uracil ring, and the deprotonated nitrogen atom of the amino group. The two ligands exhibit quite different conformations: one of them is almost planar, whereas the other is severely twisted.
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    Synthesis and crystal structure of 4,4′-bis(4-pyridylethyl)biphenyl, noncovalently hydrogen bonded two-dimensional networks (2000)
    Springer
    Journal of chemical crystallography 30 (2000), S. 641-646 
    Details
    ISSN: 1572-8854
    Keywords: Crystal structure ; hydrogen bonds ; 1H and 13C NMR ; FTIR
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract A new pyridine containing compound, 4,4′-bis(4-pyridylethyl)biphenyl 1, was synthesized and its structure was determined by X-ray crystallography. Two kinds of two-dimensional networks linked by hydrogen bonds were obtained with different crystal solvents: 1·2H2O, monoclinic, space group P21/n with a = 8.3280(10), b = 5.5990(10), c = 24.054(4) Å, β = 98.79(2)°, V = 1108.4(3) Å3, Z = 2, Dc = 1.200 g cm−3, R1 = 0.0558; 1·CH3OH·2H2O, triclinic, space group P-1 with a = 8.3310(10), b = 12.861(2), c = 13.111(2) Å, α = 64.110(10), β = 75.000(10), γ = 83.750(10)°, V = 1220.7(3) Å3, Z = 2, Dc = 1.177 g cm−3, R1 = 0.0529. It is interesting that in the hydrate the host molecule of 1 contains an essentially flat biphenyl section, while in the methanol complex the host molecule of 1 contains a substantial twist in the center of the biphenyl section. The compounds were also characterized by NMR and FTIR spectroscopies. The 1H and 13C NMR assignments for 1 were carried out by 2D NMR spectral measurements in acetonitrile-d 3.
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    X-ray crystal structures of [HB(3,4,5-Me3pz)3[2Zn, [H2B(3,4,5-Me3pz)2]Zn(μ-3,4,5-Me3pz)2Zn[H2B(3,4,5-Me3pz)2], and [H2B(pz)2]2Zn (pz = pyrazolyl ring) (2000)
    Springer
    Journal of chemical crystallography 30 (2000), S. 665-670 
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    ISSN: 1572-8854
    Keywords: Crystal structure ; poly(pyrazolyl)borate ligands ; zinc(II)
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract [HB(3,4,5-Me3pz)3]2Zn (1) and [H2B(3,4,5-Me3pz)2]Zn(μ-3,4,5-Me3pz)2Zn[H2B(3,4,5-Me3pz)2] (2) are present in equal amounts in a crystal in the triclinic space group, P-1 with a = 11.5924(11) Å, b = 12.7799(12) Å, c = 15.7317(14) Å α = 107.905(2)° β = 96.796(2)°, γ = 105.786(2)°, and Z = 1. The structure of 1 is a trigonally distorted octahedron and is very similar to the structure of [HB(3,5-Me2pz)3]2Zn showing that the introduction of the third methyl group on the pyrazolyl ring does not impact on structure. [H2B(pz)2]2Zn (3) is orthorhombic, Pca2(1) with a = 10.1473(3) Å, b = 11.1117(2) Å, c = 14.1831(5) Å, α = β = γ = 90° and Z = 4. The zinc(II) centers in both 2 and 3 are similar and have pseudotetrahedral structures.
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    Structure and properties of cobalt(II) complex with a tetraaza macrocycle containing 2-pyridylmethyl pendant arms (2000)
    Springer
    Journal of chemical crystallography 30 (2000), S. 335-338 
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    ISSN: 1572-8854
    Keywords: Crystal structure ; cobalt(II) complex ; tetraaza macrocycle ; 2-pyridylmethyl pendant arms
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The complex [Co(L)]Cl2·10H2O (1) (L = 2,13,-bis(2-pyridylmethyl)-3,14-dimethyl-2,6,13,17-tetraazatricyclo[14,4,01.18,07.12]docosane) has been synthesized and structurally characterized. Compound 1 crystallizes in the triclinic system, space group P-1 with a = 9.731(2) Å, b = 9.789(2) Å, c = 11.998(1) Å, α = 66.66(1)°, β = 76.95(1)°, γ = 87.99(2)°, V = 1020.4(3) Å3, and Z = 1. The crystal structure of 1 shows that the complex is centrosymmetric and the cobalt(II) ion has a slightly distorted octahedral geometry with four nitrogen atoms of the macrocycle and two nitrogen atoms of the pendent arms at the axial positions. Cyclic voltammetry for 1 undergoes reversible one-electron oxidation to the Co(III) and irreversible one-electron reduction to the Co(I).
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    Crystal structure of 2,3-dihydronaphto[2,3-b) [1,5] dioxepin (2000)
    Springer
    Journal of chemical crystallography 30 (2000), S. 459-462 
    Details
    ISSN: 1572-8854
    Keywords: Crystal structure ; chemical synthesis ; 2,3-dihydronaphto[2,3-b] [1,5) dioxepin
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The X-ray single crystal structure of C13H12O2 compound was determined. It crystallizes in the orthorombic space group P212121 with a = 7.8847(7), b = 9.639(1), c = 13.432(2) Å, Z = 4 and V = 1020.8(3) Å3. The final R converged to 0.037 for 1763 independent reflexions. The title compound forms layers parallel to (1 0 0) planes and the three dimensional cohesion of the crystal is assumed by Van der Waals interactions. The molecule consists of two six-membered rings (A and B) and a seven-membered ring (C). A and B rings are planar, whereas the C ring has a chair conformation
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    Physical processes in an Indian Ocean atoll (1998)
    Springer
    Coral reefs 17 (1998), S. 155-168 
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    ISSN: 1432-0975
    Keywords: Key words Atoll hydrodynamics ; Lagoon ciculation ; Wave transformation ; Currents ; Physical processes
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Geosciences
    Notes: Abstract  Detailed measurements of water levels, and tide and wave-induced currents were undertaken to examine physical processes and their relationship with morphology in the Cocos (Keeling) Islands, a medium sized atoll in the Indian Ocean. Results indicate that the atoll structure controls both lagoon circulation and the spatial pattern of energy distribution. Lagoon circulation is tide dominated (currents 16–31 cms-1) with flushing (2–5 days) of the lagoon occurring through the deep leeward passages. Wave- and tide-driven unidirectional flows through shallow passages (26–65 cms-1) are important mechanisms of ocean to lagoon water exchange and contribute up to 24% of the lagoon neap tide prism. Reef flats are dominated by wave energy (maximum velocity 140 cms-1, east) with measurements of the attenuation of wave energy between reef flats and shallow lagoon (80–90%) conforming to measurements from fringing and barrier reefs. Spectral analysis shows that the characteristics of wave energy vary on different sectors of the atoll, with gravity wave energy dominating the east, and infragravity wave energy dominating the southern reef flat and passages. Wave setup at the reef crest is considered to be responsible for an identified 0.1 m higher water level in the southern as opposed to eastern and northern atoll, which promotes higher reef flat growth. Transmission of gravity waves across reef flats requires threshold water depths of 0.65 (east) and 0.70 m (south). The higher southern reef is an effective filter of gravity wave energy for most tidal elevations. Differences in the type and magnitude of physical processes within the atoll are discussed with relation to geomorphic development on Cocos.
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    The reflection of water waves by shear currents (1977)
    Springer
    Pure and applied geophysics 115 (1977), S. 937-949 
    Details
    ISSN: 1420-9136
    Keywords: Waves ; Currents ; Reflection ; Caustics
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The refraction and reflection of linear water waves entering a following jet-type current is considered. A short-wave asymptotic solution is presented and the reflection coefficient found. This varies continuously from zero when the waves are normal to the current to unity when they are very oblique to it. The trapping of waves by an opposing current is also considered.
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    An infrared spectroscopic and single-crystal X-ray study of malayaite, CaSnSiO5 (1999)
    Springer
    Physics and chemistry of minerals 26 (1999), S. 546-553 
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    ISSN: 1432-2021
    Keywords: Key words Malayaite ; Infrared spectroscopy ; Crystal structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Abstract Powder infrared spectroscopy and X-ray diffraction techniques on single crystals were used to study the thermal behaviour of malayaite, CaSnSiO5. Infrared spectra show a discontinuity in the temperature evolution of phonon frequencies and absorbance near 500 K. However, crystal structure data collected at 300, 450, 550, 670, and 750 K show no evidence of a symmetry-breaking phase transition and no split positions. The most obvious change with heating is a tumbling motion of the SnO6 octahedra and an increase of the anisotropic displacement factors of Ca. The thermal evolution of the mean-square vibrational amplitude of the Ca atom shows a pronounced change in slope near 500 K. The evidence suggests that the 500 K anomaly in malayaite is more similar in character to the 825 K (β-γ) transition as opposed to the 496 K (α-β) transition in synthetic titanite.
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    Compression of witherite to 8 GPa and the crystal structure of BaCO3II (2000)
    Springer
    Physics and chemistry of minerals 27 (2000), S. 467-473 
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    ISSN: 1432-2021
    Keywords: Key words Witherite ; High pressure ; Aragonite ; Crystal structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Abstract Natural witherite (Ba0.99Sr0.01CO3) has been studied by single-crystal X-ray diffraction in the diamond anvil cell at eight pressures up to 8 GPa. At ambient pressure, cell dimensions are a = 5.3164(12) Å, b = 8.8921(19) Å, c = 6.4279(16) Å, and the structure was refined in space group Pmcn to R(F) = 0.020 from 2972 intensity data. The unit cell and atom position parameters for the orthorhombic cell were refined at pressures of 1.2, 2.0, 2.9, 3.9, 4.6, 5.5, 6.2, and 7.0 GPa. The volume-pressure data are used to calculate equation of state parameters K T0 = 50.4(12) GPa and K′ = 1.9(4). At approximately 7.2 GPa, a first-order transformation to space group P3¯1c was observed. Cell dimensions of the high-pressure phase at 7.2 GPa are a = 5.258(6) Å, c = 5.64(1) Å. The high pressure structure was determined and refined to R(F) = 0.06 using 83 intensity data, of which 15 were unique. This high-pressure phase appears to be more compressible than the orthorhombic phase with an estimated initial bulk modulus (K 7.2GPa) of 10 GPa.
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    Structure of Cu-bearing orthopyroxene, Mg(Cu.56,Mg.44)Si2O6, and behavior of Cu2+ in the orthopyroxene structure (1997)
    Springer
    Physics and chemistry of minerals 24 (1997), S. 463-476 
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    ISSN: 1432-2021
    Keywords: Key words Cu2+-beearing orthopyroxene ; Orthopyroxene ; Crystal structure ; Jahn-Teller effect
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Abstract  Cu-bearing pyroxene, Mg(Cu.56,Mg.44)Si2O6, has been synthesized by a flux method and crystal structure refinement has been performed by single crystal X-ray diffraction. It is found that the crystal structure is orthorhombic (space group Pbca) with unit cell dimensions of a=18.221(4), b=8.890(1), c=5.2260(7)Å and the cell volume of 846.5( )3Å3. In the M2-site one of the M-O bonds(M-O3B) is extremely expanded from 2.444(2) in enstatite to 2.732(2), thus the coordination polyhedron around M2-site is regarded as square pyramidal rather than square planar or octahedral. It is also found that the M1-site in the pyroxene structure is occupied almost exclusively by Mg, while the M2-site is almost evenly occupied by Mg and Cu. The observed extreme site preference shown by Cu2+ is unusual among the divalent cations with similar ionic sizes.
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    Gas Production from an Ombrotrophic Bog-Effect of Climate Change on Microbial Ecology (1998)
    Springer
    Climatic change 40 (1998), S. 277-284 
    Details
    ISSN: 1573-1480
    Keywords: ombrotrophic bogs ; microbial ecology ; methane ; climate change
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract Gases are produced from wetlands when plant biomass is degraded by microbial consortia, producing carbon dioxide aerobically and methane when oxygen is lacking. In anaerobic waterlogged situations, such as the catotelm of ombrotrophic bogs, this methane forms minute gas bubbles that severely reduce the hydraulic conductivity and hence the degradation of biomass due to the lack of nutrients. The bogs thus become carbon sinks, formed from the partially degraded biomass that accumulates as peat. The results of an investigation of an ombrotrophic bog, Mer Bleue, Ontario, Canada are summarized here, and the effects that climate change may have on such bogs are discussed. Any change of the water table in wetlands will have a substantial effect upon their ecology. If the water table should fall allowing bogs to become aerobic, most of the accumulated biomass carbon could be returned to the atmosphere by degradation to carbon dioxide, and as well, methane entrapped within the matrix would be released directly to the atmosphere. If on the other hand, the bogs are flooded, then the entrapped bubbles will coalesce allowing the gas to escape to the atmosphere, while at the same time the degradation of the peat will be enhanced.
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    Retention and release of methane in underground coal workings (1986)
    Springer
    Geotechnical and geological engineering 4 (1986), S. 217-233 
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    ISSN: 1573-1529
    Keywords: Coal ; methane ; adsorption ; desorption
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences
    Notes: Summary During an investigation to study the gas flow characteristics of coal, adsorption and desorption rates of methane from powdered coal samples were measured. From adsorption tests, it was found that the capacity of coal to hold methane varies significantly with gas pressure. For pressures up to 4.14 MPa (600 psi) the amount of gas adsorbed was still rising and monomolecular saturation was not reached. Results of desorption tests were used to test three equations suggested by previous investigators to measure the quantity of desorbed gas. It was confirmed that no single equation would define adequately the complete desorption process. Changes of regime appeared to exist at desorption times of 100 s and, to a lesser extent, 1000 s following the initial release of ambient gas pressure. A hypothesis was advanced that initial flow was inhibited or choked by an efflux of desorbing gas molecules. This was followed by a short transitional period and a longer term regime of free flow with reduced resistance offered by the flow paths.
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    Displacive phase transitions in C-centred clinopyroxenes: spodumene, LiScSi2O6 and ZnSiO3 (2000)
    Springer
    Physics and chemistry of minerals 27 (2000), S. 719-731 
    Details
    ISSN: 1432-2021
    Keywords: Key words Clinopyroxene ; Spodumene ; ZnSiO3 ; LiScSi2O6 ; Phase transition ; High-pressure ; Crystal structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Abstract The clinopyroxenes spodumene (LiAlSi2O6), LiScSi2O6 and ZnSiO3, all with space group C2/c at ambient conditions, were studied under high pressures by single-crystal X-ray diffraction in a diamond-anvil cell. Changes in the evolution of the unit-cell parameters, optical properties and the appearance of h + k odd reflections characteristic of a primitive lattice, indicate that all three pyroxenes undergo phase transitions. The transitions are mostly displacive in character, and are non-quenchable. Transition pressures are 3.19 GPa in spodumene, ∼0.6 GPa in LiScSi2O6 and 1.92 GPa in ZnSiO3. The space group of all three high-pressure phases was determined to be P21/c by structure refinement to single-crystal X-ray intensity data collected in the DAC. In the ZnSiO3 clinopyroxene the intermediate P21/c phase further transforms to a second C2/c phase (HP-C2/c) at 4.9 GPa (confirmed by structure refinement). The volume change at this transition is about 2.6%, three times larger than in the first phase transition, and typical of the P21/c→ HP-C2/c phase transitions found previously in MgSiO3, FeSiO3, etc. These results therefore provide the first direct evidence that the HP-C2/c and the HT-C2/c structures of pyroxenes are distinct polymorphs with the same space group. The phase transition from C2/c to P21/c symmetry in spodumene and LiScSi2O6 therefore occurs because the polymorphs stable at ambient conditions are isotypic to the high-temperature C2/c phases of clinopyroxenes such as pigeonite and clinoenstatite.
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    Synthetic MgGa2O4-Mg2GeO4 spinel solid solution and β-Mg3Ga2GeO8: chemistry, crystal structures, cation ordering, and comparison to Mg2GeO4 olivine (2000)
    Springer
    Physics and chemistry of minerals 27 (2000), S. 179-193 
    Details
    ISSN: 1432-2021
    Keywords: Key words Spinel ; Wadsleyite ; Spinelloid ; Olivine ; Crystal structure ; Cation ordering
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Abstract  Structural parameters and cation ordering are determined for four compositions in the synthetic MgGa2O4-Mg2GeO4 spinel solid solution (0, 8, 15 and 23 mol% Mg2GeO4; 1400 °C, 1 bar) and for spinelloid β-Mg3Ga2GeO8 (1350 °C, 1 bar), by Rietveld refinement of room-temperature neutron diffraction data. Sample chemistry is determined by XRF and EPMA. Addition of Mg2GeO4 causes the cation distribution of the MgGa2O4 component to change from a disordered inverse distribution in end member MgGa2O4, [4]Ga = x = 0.88(3), through the random distribution, toward a normal cation distribution, x = 0.37(3), at 23 mol% Mg2GeO4. An increase in ao with increasing Mg2GeO4 component is correlated with an increase in the amount of Mg on the tetrahedral site, through substitution of 2 Ga3+⇄ Mg2++Ge4+. The spinel exhibits high configurational entropy, reaching 20.2 J mol−1 (four oxygen basis) near the compositional upper limit of the solid solution. This stabilizes the spinel in spite of positive enthalpy of disordering over the solid solution, where ΔH D  = αx + βx 2, α = 22(3), β = −21(3) kJ mol−1. This model for the cation distribution across the join suggests that the empirically determined limit of the spinel solid solution is correlated with the limit of tetrahedral ordering of Mg, after which local charge-balanced substitution is no longer maintained. Spinelloid β-Mg3Ga2GeO8 has cation distribution M1[Mg0.50(2)Ga0.50(2)] M2[Mg0.96(2)Ga0.04(2)] M3[Mg0.77(2) Ga0.23(2)]2 (Ge0.5Ga0.5)2O8 (tetrahedral site occupancies are assumed). Octahedral site size is correlated to Mg distribution, where site volume, site distortion, and Mg content follow the relation M1〈M3〈M2. The disordered cation distribution provides local electrical neutrality in the structure, and stabilization through increased configurational entropy (27.6 J mol−1; eight oxygen basis). Comparison of the crystal structures of Mg1+ N Ga2−2 N Ge N O4 spinel, β-Mg3Ga2GeO8, and Mg2GeO4 olivine reveals β-Mg3Ga2GeO8 to be a true structural intermediate. Phase transitions across the pseudobinary are necessary to accommodate an increasing divergence of cation size and valence, with addition of Mg2GeO4 component. Octahedral volume increases while tetrahedral volume decreases from spinel to β-Mg3Ga2GeO8 to olivine, with addition of Mg and Ge, respectively. Furthermore, M-M distances increase regularly across the join, suggesting that changes in topology reduce cation-cation repulsion.
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    Hydrogen bonding interactions in phase A [Mg7Si2O8(OH)6] at ambient and high pressure (2000)
    Springer
    Physics and chemistry of minerals 27 (2000), S. 225-233 
    Details
    ISSN: 1432-2021
    Keywords: Key words Hydrogen bonding ; Neutron diffraction ; Dense hydrous magnesium silicate (DHMS) ; Crystal structure ; High pressure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Abstract  Neutron powder diffraction data of phase A (Mg7Si2O8(OH)6) were collected at ambient pressure and 3.2 GPa (calculated from the compressibility of phase A) from the deuterated compound, and the structure was refined using the Rietveld method. The derived crystal structure implies that hydrogen atoms occupy two distinct sites in phase A, both forming hydrogen bonds of different lengths with the same oxygen atom. This picture is supported by IR spectra, which exhibit two absorption bands at 3400 and 3513 cm−1 corresponding to OH stretching vibrations, and proton NMR spectra, which display two peaks with equal intensities and isotropic chemical shifts of 3.7 and 5 ppm. The D-D distance [D(1)-D(2) distance] at ambient pressure was found to be 2.09 ± 0.02 Å from the neutron diffraction data and 2.09 ± 0.05 Å from the NMR spectra. At 3.2 GPa, there is no statistically significant increase in the O-D interatomic distance while the hydrogen bonding interaction D···O appears to increase for one of the hydrogen sites, D(1), which has the stronger hydrogen bonding interaction compared with the other hydrogen, D(2), at ambient pressure. The O-D bond valences, determined indirectly from the D···O distances were 0.86 and 0.91 at ambient pressure, and 0.83 and 0.90 at 3.2 GPa, for D(1) and D(2), respectively.
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    Stability Zone of Natural Gas Hydrates in a Permafrost-Bearing Region of the Beaufort—Mackenzie Basin: Study of a Feasible Energy Source1 (Geological Survey of Canada Contribution No.1999275) (2000)
    Springer
    Natural resources research 9 (2000), S. 3-26 
    Details
    ISSN: 1573-8981
    Keywords: Gas hydrates ; methane ; energy ; permafrost ; geothermics
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences
    Notes: Abstract Analysis of geological and geophysical data from 150 wells in the Beaufort—Mackenzie region(study area between 68°30′–70°00′N and 131°–39°W) led to reinterpretation of the depth ofmethane hydrate stability and construction of the first contour maps displaying thickness of hydratestability zones as well as hydrate stability zone thicknesses below permafrost. Calculations werebased on construction of temperature-depth profiles incorporating regional heat-flow values, temperatureat the base of ice-bearing permafrost, and models relating thermal conductivity with depth.Data analysis indicates the presence and extent of the methane hydrate stability zone is relatedmainly to the history of permafrost development and less so by the relatively small regionalvariations of temperature gradients. Analysis of well logs and other indicators in conjunction withknowledge of the hydrate stability zone allows reevaluation of the location of possible gas hydrateoccurrences. Log analysis indicates that in the onshore and shallow sea area of theBeaufort—Mackenzie Basin, methane hydrate occurs in 27 wells. Fifteen of these locations coincides withunderlying conventional hydrocarbon occurrences. Previous analyses place some of the hydrateoccurrences at greater depths than proposed for the methane hydrate stability zone described inthis study. Interpretation of geological cross sections reveals that hydratesare related mainly to sandy deltaic and delta-plain deposits in Iperk, Kugmallit, and Reindeer sequences althoughadditional hydrate picks have been inferred in other sequences, such as Richards. Overlyingpermafrost may act as seal for hydrate accumulations; however, the thickness of permafrost andits related hydrate stability zone fluctuated during geological time. It is interpreted that only inthe last tens of thousand of years (i.e., Sangamonian to Holocene), conditions for hydrates changedfrom nonstable to stable. During Early and Late Wisconsinan and Holocene time, conditions werefavorable for generation and trapping of hydrates. However, previously during Sangamonian time,less favorable conditions existed for hydrate stability. Gas release from hydrates may have occurredduring times when hydrate stability was nonexistent because of permafrost melting episodes. It isinterpreted that entrapment of gas in hydrate molecular structures is related to the existence ofconventional structural traps as well as less permeable sediments such as the Mackenzie BayFormation, which act as seal.
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    URL: http://dx.doi.org/10.1023/A:1010105628952
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    Natural Gas Hydrates in the Offshore Beaufort–Mackenzie Basin—Study of a Feasible Energy Source II (2000)
    Springer
    Natural resources research 9 (2000), S. 201-214 
    Details
    ISSN: 1573-8981
    Keywords: gas hydrates ; methane ; energy ; permafrost ; geothermics
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences
    Notes: Abstract In the offshore part of Beaufort–Mackenzie Basin depth of methane hydrate stability reaches more than 1.5 km. However, there are areas in the western part of the basin where there are no conditions of methane hydrate stability. Construction of the first contour maps displaying thickness of hydrate stability zones as well as hydrate stability zone thicknesses below permafrost in the offshore area, shows that these zones can reach 1200 m and 900 m, respectively. Depth to the base of ice-bearing relict permafrost under the sea (depth of the −1°C isotherm-ice-bearing permafrost base) and regional variations of geothermal gradient are the main controlling factors. Hydrostatic pressures in the upper 1500 m are the rule. History of methane hydrate stability zone is related mainly to the history of permafrost and it reached maximum depth in early Holocene. More recently, the permafrost and hydrate zone is diminishing because of sea transgression. Reevaluation of the location of possible gas hydrate occurrences is done from the analysis of well logs and other indicators in conjunction with knowledge of the hydrate stability zone. In the offshore Beaufort–Mackenzie Basin, methane hydrate occurs in 21 wells. Nine of these locations coincides with underlying conventional hydrocarbon occurrences. Previous analyses place some of the hydrate occurrences at greater depths than proposed for the methane hydrate-stability zone described in this study. Interpretation of geological cross sections and maps of geological sequences reveals that hydrates are occurring in the Iperk–Kugmallit sequence. Hydrate–gas contact zones, however, are possible in numerous situations. As there are no significant geological seals in the deeper part of the offshore basin (all hydrates are within Iperk), it is suggested that overlying permafrost and hydrate stability zone acted as the only trap for upward migrating gas during the last tens of thousand of years (i.e., Sangamonian to Holocene).
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    The Multiple Sources and Patterns of Methane inNorth Sea Waters (1998)
    Springer
    Aquatic geochemistry 4 (1998), S. 403-427 
    Details
    ISSN: 1573-1421
    Keywords: methane ; trace gases ; North Sea ; air-sea exchange
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Geosciences
    Notes: Abstract The methane concentration in the atmosphere andsurface water was surveyed along 58° N acrossthe North Sea. In addition, the vertical methanedistribution in the water column was determined at sixstations along the transect. The methane contents ofthe surface water as well as in the water column wereextremely inhomogeneous. Input by freshwater fromriver discharge and injection of methane from thesediment were both observed. The survey continued fromthe western side of the North Sea to the Elbe Riverestuary. The Elbe River appears to have low methaneconcentrations compared to other European rivers, itsaverage input into the North Sea is estimated to be70 nmol s-1 of methane. Near 58° N,1°40' E, an abandoned drill site releases about 25 % ofthe North Sea's emission of methane to the atmosphere.The advective methane transport induced by watercirculation was assessed for May 16, 1994, using a 3-DNorth Sea circulation model. For the period of thissurvey, the North Sea's source strength foratmospheric methane is estimated using in situwind velocities. In comparison to the advectivetransport by the water circulation, the gas flux tothe atmosphere appears to be the dominant sink ofNorth Sea methane. This flux is estimated to bebetween 1500 · 106 mol a-1 and 3100 ·106mol a-1, depending on the relationbetween wind speed and gas transfer velocity.
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    URL: http://dx.doi.org/10.1023/A:1009644600833
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    C2 and C3 hydrocarbon gases associated with highly reducing conditions in groundwater (1999)
    Springer
    Biogeochemistry 47 (1999), S. 15-23 
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    ISSN: 1573-515X
    Keywords: ethane ; groundwater ; methane ; propane ; redox ; soil gas
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Geosciences
    Notes: Abstract This study investigates the presence and concentration of light hydrocarbon gases in soil vapor located immediately above the capillary fringe of a petroleum-contaminated aquifer. A correlation was observed for the linear regression plot of redox potential versus detectable C2+C3 alkane concentrations for a limited number of sampling points. C2+C3 alkanes were not detected at points were redox potentials in groundwater exceeded --260 millivolts. The predominance of methanogenic processes in this redox range, as well as the observed C2+C3 concentration ratios, suggest that ethane and propane gases in soil vapor may be biogenically produced as well as a result of volatilization from NAPL.
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    URL: http://dx.doi.org/10.1023/A:1006147818047
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    C2 and C3 hydrocarbon gases associated with highly reducing conditions in groundwater (1999)
    Springer
    Biogeochemistry 47 (1999), S. 15-23 
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    ISSN: 1573-515X
    Keywords: ethane ; groundwater ; methane ; propane ; redox ; soil gas
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Geosciences
    Notes: Abstract This study investigates the presence and concentration of light hydrocarbon gases in soil vapor located immediately above the capillary fringe of a petroleum-contaminated aquifer. A correlation was observed for the linear regression plot of redox potential versus detectable C2+C3 alkane concentrations for a limited number of sampling points. C2+C3 alkanes were not detected at points were redox potentials in groundwater exceeded -260 millivolts. The predominance of methanogenic processes in this redox range, as well as the observed C2+C3 concentration ratios, suggest that ethane and propane gases in soil vapor may be biogenically produced as well as a result of volatilization from NAPL.
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    URL: http://dx.doi.org/10.1007/BF00993094
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    Methane production and sulfate reduction in two Appalachian peatlands (1990)
    Springer
    Biogeochemistry 10 (1990), S. 81-104 
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    ISSN: 1573-515X
    Keywords: Appalachian Mountains ; bogs ; carbon dioxide ; methane ; peat ; sulfate reduction
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Geosciences
    Notes: Abstract Anaerobic carbon mineralization was evaluated over a 1-year period in two Sphagnum-dominated peatlands, Big Run Bog, West Virginia, and Buckle's Bog, Maryland. In the top 35 cm of peat, mean rates of methane production, anaerobic carbon dioxide production, and sulfate reduction at Big Run Bog were 63,406 and 146 μmol L-1 d-1, respectively, and at Buckle's Bog were 18, 486 and 104 μmol L-1 d-1. Annual anaerobic carbon mineralization to methane and carbon dioxide at Big Run Bog and Buckle's Bog was 52.8 and 57.2 mol m-2, respectively. Rates of methane production were similar to rates reported for other freshwater peatlands, but methane production accounted for only 11.7 and 2.8%, respectively, of the total anaerobic carbon mineralization at these two sites. Carbon dioxide production, resulting substantially from sulfate reduction, dominated anaerobic carbon mineralization. Considerable sulfate reduction despite low instantaneous dissolved sulfate concentrations (typically 〈 300 μmol L-1 of substrate) was apparently fueled by oxidation and rapid turnover of the reduced inorganic sulfur pool. The coincidence of high sulfate inputs to the Big Run Bog and Buckle's Bog watersheds through acid precipitation with the unexpected importance of sulfate reduction leads us to suggest a new hypothesis: peatlands not receiving high sulfate loading should exhibit low rates of anaerobic decomposition, and a predominance of methane production over sulfate reduction; however, if such peatlands become subjected to high rates of sulfur deposition, sulfate reduction may be enhanced as an anaerobic mineralization pathway with attendant effects on carbon balance and peat accumulation.
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    URL: http://dx.doi.org/10.1007/BF00002225
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    Agronomic aspects of wetland rice cultivation and associated methane emissions (1991)
    Springer
    Biogeochemistry 15 (1991), S. 65-88 
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    ISSN: 1573-515X
    Keywords: methane ; rice ; sulphate ; ammonium ; nitrification inhibitors ; organic fertilizers ; mineral fertilizers ; water management ; emission reduction
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Geosciences
    Notes: Abstract Wetland rice cultivation is one of the major sources of atmospheric methane (CH4). Global rice production may increase by 65% between 1990 and 2025, causing an increase of methane emissions from a 92 Tg CH4 y−1 now to 131 Tg in 2025. Methane production depends strongly on the ratio oxidizing: reducing capacity of the soil. It can be influenced by e.g. addition of sulphate, which inhibits methanogenesis. The type and application mode of mineral fertilizers may also affect methane emissions. Addition of organic matter in the form of compost or straw causes an increase of methane emissions, but methane production is lower for materials with a low C/N ratio. High percolation rates in wetland rice soils and occasional drying up of the soil during the cultivation period depresses methane release. Water management practices aimed at reducing emissions are only feasible during specific periods in the rice growing season in flat lowland irrigated areas with high security of water availability and good control of the water supply. Intermittent drying of soils may not be possible on terraced rice lands. Assuming a 10 to 30% reduction in emission rates per unit harvested area, the global emission may amount to 93 Tg CH4 y− in 2025. A reduction of global emissions seems very difficult. To develop techniques for reducing CH4 emissions from wetland rice fields, research is required concerning interactions between soil chemical and physical properties, and soil, water and crop management and methanogenesis. Such techniques should not adversely affect rice yields.
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    URL: http://dx.doi.org/10.1007/BF00003218
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    Vertical profiles of CH4 concentrations, dissolved substrates and processes involved in CH4 production in a flooded Italian rice field (1992)
    Springer
    Biogeochemistry 18 (1992), S. 137-152 
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    ISSN: 1573-515X
    Keywords: acetate ; formate ; hydrogen ; lactate ; methane ; methanogenesis ; propionate ; respiratory index ; rice field
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Geosciences
    Notes: Abstract Vertical profiles were measured in soil cores taken from flooded rice fields in the Po valley during July and August 1990. Methane concentrations generally increased with depth and reached maximum values of 150–500 μM in 5–13 cm depth. However, the shape of the profiles was very different when studying different soil cores. The CH4 content of gas bubbles showed a similar variability which apparently was due to spatial rather than temporal inhomogeneities. Similar inhomogeneities were observed in the vertical profiles of acetate, propionate, lactate, and formate which showed maximum values of 1500, 66, 135, and 153, μM, respectively. However, maxima and minima of the vertical profiles of the different substates usually coincided in one particular soil core. Large inhomogeneities in the vertical profiles were also observed for the rates of total CH4 production, however, the percentage contribution of H2/CO2 to CH4 production was relatively homogeneous at 24 ± 7% (SD). Similarly, the H2 content of gas bubbles was relatively constant at 93.3 ± 9.6 ppmv when randomly sampled in the rice field at different times of the day. A small contribution (6%) of H2/CO2 to acetate production was also observed. Vertical profiles of the respiratory index (RI) for [2-14C] acetate showed that acetate was predominantly degraded by methanogenesis in 5–11 cm depth, but by respiration in the surface soil (3 cm depth) and in soil layers below 13–16 cm depth which coincided with a transition of the colour (grey to reddish) and the physical characteristics (porosity, density) of the soil. The observations indicate that the microbial community which degrades organic matter to CH4 is in itself relatively homogenous, but operates at highly variable rates within the soil structure.
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    A three-year study of controls on methane emissions from two Michigan peatlands (1994)
    Springer
    Biogeochemistry 27 (1994), S. 35-60 
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    ISSN: 1573-515X
    Keywords: bogs ; methane ; peatlands ; wetlands
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Geosciences
    Notes: Abstract We investigate temporal changes in methane emissions over a three-year period from two peatlands in Michigan. Mean daily fluxes ranged from 0.6–68.4 mg CH4 m−2d−1 in plant communities dominated by Chamaedaphne calyculata, an eficaceous shrub, to 11.5–209 mg CH4 m−2d−1 in areas dominated by plants with aerenchymatous tissues, such as Carex oligosperma and Scheuchzeria palustris. Correlations between methane flux and water table position were significant at all sites for one annual cycle when water table fluctuations ranged from 15 cm above to 50 cm below the peat surface. Correlations were not significant during the second and third annual periods with smaller water table fluctuations. Methane flux was strongly correlated with peat temperatures at −5 to −40 cm (r s = 0.82 to 0.98) for all three years at sites with flora acting as conduits for methane transport. At shrub sites, the correlations between methane flux and peat temperature were weak to not significant during the first two years, but were strong in the third year. Low rates of methane consumption (−0.2 to −1.5 mg CH4 m−2 d−1 ) were observed at shrub sites when the water table was below −20 cm, while sites with plants capable of methane transport always had positive net fluxes of methane. The methane oxidizing potential at both types of sites was confirmed by peat core experiments. The results of this study indicate that methane emissions occur at rates that cannot be explained by diffusion alone; plant communities play a significant role in altering methane flux from peatland ecosystems by directly transporting methane from anaerobic peat to the atmosphere.
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    URL: http://dx.doi.org/10.1007/BF00002570
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    Dimethylsulfide and methane thiol in sediment porewater of a Danish estuary (1988)
    Springer
    Biogeochemistry 6 (1988), S. 201-210 
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    ISSN: 1573-515X
    Keywords: dimethylsulfide ; methane thiol ; sulfate ; methane ; sulfate reduction ; methanogenesis ; anaerobic methane oxidation
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Geosciences
    Notes: Abstract Seasonal variation of dimethylsulfide (DMS) and methane thiol (MSH) concentrations in sediment porewater was determined in a Danish estuary. Dimethylsulfide (DMDS) was never found. Detectable DMS levels of up to 0.1 μM were found only in the summer and only within the upper 5 cm of the sediment. The DMS accumulation was probably associated with decomposing fragments of macro-algae in the surface layer. Significant MSH accumulation of up to 1 μM was found only in the deep, CH4-rich sediment below the SO4 2- zone. With depth, a detectable MSH level could thus be observed below the 1 mM SO4 2--isopleth which also marked the SO4 2--CH4 transition. The transition zone was located deeper in the sediment in winter (20–25 cm depth) than in summer (5–10 cm depth). The absence of MSH in the SO4 2- zone could be due to rapid utilization of the compound by SO4 2--reducing bacteria. A possible involvement of MSH in anaerobic CH4 oxidation at the transition zone is discussed; CH4 and sulfide (HS- form, pH 7) are proposed to form MSH and H2 which in turn may be metabolized by, e.g. SO4 2--reducing bacteria.
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    URL: http://dx.doi.org/10.1007/BF02182996
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    Hysteresis in the temperature response of carbon dioxide and methane production in peat soils (1998)
    Springer
    Biogeochemistry 43 (1998), S. 253-272 
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    ISSN: 1573-515X
    Keywords: carbon dioxide ; hysteresis ; methane ; peat ; temperature ; wetlands
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Geosciences
    Notes: Abstract The ability to predict the effects of climate change on trace gas fluxes requires a knowledge of microbial temperature responses. However, the response of a microbial community to temperature in a given substrate may be complicated by its thermal history. To examine the effect of sequentially changing temperature on methane and carbon dioxide production in different peat types, we incubated anaerobic peat samples from 3 types of northern peatlands, a bog, a sedge fen and a cedar swamp, in both rising and falling temperature regimes. Graphic and statistical comparisons of the different temperature regimes suggest hysteresis in microbial response to temperature, although the absolute rates at any given temperature often did not differ. Where regressions for temperature response (Arrhenius plots) were significant, they generally differed between temperature regimes. The greatest differences among treatments occurred during the first half of the 40-d incubation. Increases in carbon dioxide production were similar across all peat types, but methanogenesis varied widely: methane production was uniformly low in the bog peat but increased sharply with temperature in the other two peat types. The complicating effect of history or chronology on substrate responses to environmental stimuli may restrain our ability to model the responses of complex systems to changing conditions.
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    URL: http://dx.doi.org/10.1023/A:1006097808262
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    Methane emissions from fen, bog and swamp peatlands in Quebec (1990)
    Springer
    Biogeochemistry 11 (1990), S. 45-61 
    Details
    ISSN: 1573-515X
    Keywords: bog ; fen ; methane ; peatland ; swamp
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Geosciences
    Notes: Abstract A static chamber technique was used weekly from spring thaw to winter freezing to measure methane emissions from 10 sites representing subarctic fens and temperate swamps and bogs. Rates of 〈 200 mg CH4 m−2 d−1 were recorded in subarctic fens: within-site emissions were primarily controlled by the evolution of the peat thermal regime, though significant releases during spring thaw were recorded at some sites. Between subarctic fens, topography and water table elevation were important controls on methane emissions, with the general sequence: pool = horizontal fen〉 string. Emission rates from the 2 swamp sites were lower (〈 20 mg CH4 m−2 d−1 ), except during the spring thaw and when the sites were saturated. The low water table ( 〈 80 cm depth) in abnormally dry years reduced emission rates; rates were also low from a swamp site which had been drained and cleared of vegetation for horticulture. Methane emission rates were also low (〈 5 mg CH4 m−2 d−1) from 2 ombrotrophic bog sites. Laboratory measurements of rates of methane production under anaerobic conditions and methane consumption under aerobic conditions revealed that production rates were generally highest in the surface layers (0 to 2.5 cm depth); production was high in the fens and very low in the bogs. The swamp samples were able to produce methane under anaerobic conditions, but were also able to consume methane under aerobic conditions. Annual methane emission rates are estimated to be 1 to 10 g CH4 m−2 from the fens, 1 to 4 g CH4 m−2 from the swamps and 〈0.2 g CH4 m−2 from the bogs and drained swamp.
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    Beaver population fluctuations and tropospheric methane emissions in boreal wetlands (1991)
    Springer
    Biogeochemistry 12 (1991), S. 1-15 
    Details
    ISSN: 1573-515X
    Keywords: methane ; troposphere ; beaver ; boreal forest
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Geosciences
    Notes: Abstract Measurements of net methane flux were made during the 1988 ice-free season (May–October) at a beaver-meadow complex in northern Minnesota, USA. The site included upland boreal forest, sedge meadow, submerged aquatic plants, and the open water of a beaver pond. Annual fluxes were 8–11 g C/m2 in the permanently wetted zones and 0.2–0.4 g C/m2 at the occasionally inundated meadow and forest sites. These data, when coupled with long-term (46 yr) data on beaver (Castor canadensis) population size and habitat alteration, suggest that about 1% of the recent rise in atmospheric methane may be attributable to pond creation by beaver in North America.
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    Winter fluxes of methane from Minnesota peatlands (1992)
    Springer
    Biogeochemistry 17 (1992), S. 71-83 
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    ISSN: 1573-515X
    Keywords: atmosphere ; greenhouse gas ; methane ; wetlands ; winter
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Geosciences
    Notes: Abstract Winter fluxes of methane were investigated in northern Minnesota during 1988–89 and 1989–90. Two bogs and a fen emitted methane throughout the snow-covered season (November through March). Fluxes decreased to a low level of 3–16 mg CH4 m−2 d−1 in late March, reflecting decreasing peat temperatures and (in 1989–90) increasing depth of frost in the peat. Winter fluxes calculated by integration for an open poor fen, an open bog, a forested bog hollow, and a hummock site in the forested bog averaged 49, 12, 13, and 5 mg m−2 d−1, respectively, in 1989–1990 (the year most measurements were made). These comprised 11%, 4%, 15%, and 21% of total annual flux.
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    Fluxes of methane and carbon dioxide from a small productive lake to the atmosphere (2000)
    Springer
    Biogeochemistry 49 (2000), S. 1-19 
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    ISSN: 1573-515X
    Keywords: carbon dioxide ; diffusion ; ebullition ; emission ; freshwater ; hypertrophic lakes ; methane
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Geosciences
    Notes: Abstract The fluxes of CH4 and CO2 to the atmosphere, and the relative contributions of ebullition and molecular diffusion, were determined for a small hypertrophic freshwater lake (Priest Pot, UK) over the period May to October 1997. The average total flux of CH4 and CO2 (estimated from 7 sites on the lake) was approximately 52 mmol m−2 d−1 and was apportioned 12 and 40 mmol m−2 d−1 toCH4 and CO2 respectively. Diffusion across the air-water interface accounted for the loss of 0.4and 40 mmol m−2 d−1 of CH4 and CO2 respectively whilst the corresponding figures for ebullition losses were 12.0 (CH4) and 0.23 (CO2) mmol m−2 d−1. Most CH4 (96%) was lost by ebullition, and most CO2 (99%) by diffusive processes. The ebullition of gas, measured at weekly intervals along a transect of the lake, showed high spatial and temporal variation. The CH4 content of the trapped gas varied between 44 and 88% (by volume) and was highest at the deepest points. Pulses of gas ebullition were detected during periods of rapidly falling barometric pressure. Therelevance of the measurements to global estimates ofcarbon emission from freshwaters are discussed.
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    URL: http://dx.doi.org/10.1023/A:1006269900174
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    Dynamics of dissolved O2, CO2, CH4, and N2O in a tropical coastal swamp in southern Thailand (2000)
    Springer
    Biogeochemistry 49 (2000), S. 191-215 
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    ISSN: 1573-515X
    Keywords: carbon dioxide ; coastal peat swamp ; methane ; nitrous oxide ; oxygen ; pyrite oxidation ; redox condition
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Geosciences
    Notes: Abstract We studied the distribution of dissolved O2, CO2, CH4, and N2O in a coastal swamp system in Thailand with the goal to characterize the dynamics of these gases within the system. The gas concentrations varied spatially and seasonally in both surface and ground waters. The entire system was a strong sourcefor CO2 and CH4, and a possible sink for atmospheric N2O. Seasonal variation in precipitation primarily regulated the redox conditions in the system. However, distributions of CO2, CH4, and N2O in the river that received swamp waters were not always in agreement with redox conditions indicated by dissolvedO2 concentrations. Sulfate production through pyriteoxidation occurred in the swamp with thin peat layerunder aerobic conditions and was reflected by elevatedSO 4 2− /Cl− in the river water. When SO 4 2− /Cl− was high, CO2 and CH4 concentrations decreased, whereas the N2O concentration increased. The excess SO 4 2− in the river water was thus identified as a potential indicator for gas dynamics in this coastal swamp system.
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    URL: http://dx.doi.org/10.1023/A:1006393214432
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    Methane flux from Missippi River deltaic plain wetlands (1997)
    Springer
    Biogeochemistry 37 (1997), S. 227-236 
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    ISSN: 1573-515X
    Keywords: Louisiana USA ; wetlands ; methane ; methanogensis
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Geosciences
    Notes: Abstract Methane emissions from three wetland habitats in the MississippiRiver deltaic plain were measured over a three year period. Fluxdata collected indicate that each habitat was a net source of methane to the atmosphere throughout the year. Average emissionfrom a Taxodium distichum / Nyssa aquatica (bald cypress / watertupelo) swamp forest was 146 ± 199 mgCH4 m-2d-1 whileemissions from a Sagittaria lancifolia (bulltongue) freshwatermarsh averaged 251 ± 188 mg CH4m-2d-1. Methane flux from a Spartina patens / Sagittaria lancifolia intermediate marsh was significantlyhigher, 912 ± 923 mg CH4m-2d-1. Seasonal variation wassignificant with emissions being higher in the late summer andearly fall. Significant diurnal emissions were observed fromthe Sagittaria lancifolia marsh site. Soil temperature (5 and 10 cm depths) was found to be significantly correlated with methaneemission from the three sites.
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    URL: http://dx.doi.org/10.1023/A:1005762023795
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    Characterization of microbial NO production, N2O production and CH4 oxidation initiated by aeration of anoxic rice field soil (1998)
    Springer
    Biogeochemistry 40 (1998), S. 17-36 
    Details
    ISSN: 1573-515X
    Keywords: drainage ; denitrification ; methane ; nitric oxide ; nitrous oxide ; nitrification
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Geosciences
    Notes: Abstract Intermittent drainage of rice fields isdiscussed as an option to mitigate emission ofCH4, an important greenhouse gas. HoweverN2O, a potentially more effective greenhouse gas,may be emitted during the aeration phase. Therefore,the metabolism of NO, N2O, NH $$_4^ + $$ ,NO $$_2^ - $$ and NO $$_3^ - $$ and the kinetics ofCH4 oxidation were measured after aeration ofmethanogenic rice field soil. Before aeration, thesoil contained NH $$_4^ + $$ in relatively highconcentrations (about 4 mM), while NO $$_2^ - $$ andNO $$_3^ - $$ were almost undetectable. Immediatelyafter aeration both NO and N2O were produced withrates of about 15 pmol h-1 gdw-1 and 5 pmolh-1 gdw-1, respectively. Simultaneously,NH $$_4^ + $$ decreased while NO $$_2^ - $$ accumulated. Later on, NO $$_2^ - $$ was depletedwhile NO $$_3^ - $$ concentrations increased.Characteristic phases of nitrogen turnover wereassociated with the activities of ammonium oxidizers,nitrite oxidizers and denitrifiers. Oxidation ofNH $$_4^ + $$ and production of NO and N2O wereinhibited by 10 Pa acetylene demonstrating thatnitrification was obligatory for the initiation ofnitrogen turnover and production of NO and N2O.Ammonium oxidation was not limited by the availableNH $$_4^ + $$ and thus, concomittant production of NOand N2O was not stimulated by addition ofNH $$_4^ + $$ . However, addition of NO $$_3^ - $$ stimulated production of NO and N2O in bothanoxic and aerated rice soil slurries. In this case,10 Pa acetylene did not inhibit the production of NOand N2O demonstrating that it was due todenitrification which was obviously limited by theavailability of NO $$_3^ - $$ . In the aerated soilslurries CH4 was only oxidized if present atelevated concentrations 〉50 ppmv CH4). Atatmospheric CH4 concentrations (∼1.7 ppmv)CH4 was not consumed, but was even slightly produced.CH4 oxidation activity increased afterpreincubation at 20% CH4, and then CH4was also oxidized at atmospheric concentrations. CH4oxidation kinetics exhibited sigmoid characteristicsat low CH4 concentrations presumably because ofinhibition of CH4 oxidation by NH $$_4^ + $$ .
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1023/A:1005819013950
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  • 94
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    Ethylene and methane in the upper water column of the subtropical Atlantic (1999)
    Springer
    Biogeochemistry 44 (1999), S. 73-91 
    Details
    ISSN: 1573-515X
    Keywords: Atlantic ; ethylene ; methane ; sea-air exchange
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Geosciences
    Notes: Abstract The vertical distributions of ethylene and methane in the upper water column of the subtropical Atlantic were measured along a transect from Madeira to the Caribbean and compared with temperature, salinity, oxygen, nutrients, chlorophyll-a, and dissolved organic carbon (DOC). Methane concentrations between 41.6 and 60.7 nL L−1 were found in the upper 20 m of the water column giving a calculated average flux of methane into the atmosphere of 0.82μg m−2 h−1. Methane profiles reveal several distinct maxima in the upper 500 m of the water column and short-time variations which are presumably partly related to the vertical migration of Zooplankton. Ethylene concentrations in near surface waters varied in the range of 1.8 to 8.2 nL L−1. Calculated flux rates for ethylene into the atmosphere were in the range of 0.41 to 1.35μg m−2 h−1 with a mean of 0.83μg m−2h−2. Maximum concentrations of up to 39.2 nL L−2 were detected directly below the pycnocline in the western Atlantic. The vertical distributions of ethylene generally showed one maximum at the pycnocline (about 100 m depth) where elevated concentrations of chlorophyll-a, dissolved oxygen, and nutrients were also found; no ethylene was detected below 270 m depth. This suggests that ethylene release is mainly related to one, probably phytoplankton associated, source, while for methane, enhanced net production occurs at various depth horizons. For surface waters, a simple correlation between ethylene and chlorophyll-a or DOC concentrations could not be observed. No considerable diurnal variation was observed for the distribution and concentration of ethylene in the upper water column.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00992999
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  • 95
    Electronic Resource
    Electronic Resource
    Determinants of spatial variability of methane emissions from wet grasslands on peat soil (1999)
    Springer
    Biogeochemistry 44 (1999), S. 221-237 
    Details
    ISSN: 1573-515X
    Keywords: grassland ; methane ; peat ; spatial variability ; wetland
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Geosciences
    Notes: Abstract Methane (CH4) emissions from soils, representing the consequence of CH4 production, CH4 consumption and CH4 transport, are poorly characterised and show a large spatial variability. This study aimed to assess the determinants of field-scale spatial variability of CH4 emissions from wet grasslands on peat soil. Mean CH4 emission rates of a three-year experiment at 18 plots distributed over three sites in the nature preserve “Nieuwkoopse Plassen” on peat soil in the Netherlands were related to CH4 production and CH4 consumption capacities of soil layers, and to soil and vegetation characteristics. Spatial variability of CH4 emissions and possible determining factors was high. Annual CH4 emissions ranged from 3 to 37 g CH4 m-2 yr-1. Coefficients of variation (CV) of CH4 emissions were on average 37% among sites and 83% within sites. Most important determinants of spatial variability were CH4 production capacity (average: 211 ng CH4 g-1 dry soil h-1; CV: 131%) and aboveground biomass of sedges (Carex spp.) (average: 0.45 g dm-2; CV: 127%) (P 〈 0.01). Sedges may affect CH4 emissions by stimulating CH4 transport from anaerobic layers to the surface via their vascular system and/or by serving as substrate for methanogens. For extrapolation of CH4 emissions to larger areas, best results will be obtained by using factors that are easy to determine, like vegetation.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1023/A:1006009830660
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  • 96
    Electronic Resource
    Electronic Resource
    Methane emissions from wet grasslands on peat soil in a nature preserve (1999)
    Springer
    Biogeochemistry 44 (1999), S. 205-220 
    Details
    ISSN: 1573-515X
    Keywords: grassland ; ground water level ; methane ; peat ; temperature ; wetland
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Geosciences
    Notes: Abstract The area of wet grasslands on peat soil in the Netherlands is slowly increasing at the expense of drained, agriculturally used grasslands. This study aimed (i) to assess the contribution of wet grasslands on peat soil to methane (CH4) emissions, and (ii) to explain differences among sites and between years in order to improve our understanding of controlling factors. For these purposes, a field study was conducted in the period 1994–1996 in the nature preserve “Nieuwkoopse Plassen”, which is a former peat mining and agricultural area. Net CH4 emissions were measured weekly to monthly with vented closed flux chambers at three representative sites, and at ditches near these sites. Three-years average of CH4 emissions was 7.9 g CH4 m- 2 yr-1 for Drie Berken Zudde, 13.3 for Koole, and 20.4 for Brampjesgat. Ditches near the sites emitted 4.2–22.5 g CH4 m-2 yr-1. The time-course of CH4 emissions for all experimental sites and years was fit with a multiple linear regression model with ground water level and soil temperature as independent variables. Lowering or raising the ground water level by 5 cm could decrease or increase CH4 emissions by 30–50%. Therefore, ground water level management of these grasslands should be done with care.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1023/A:1006061814731
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  • 97
    Electronic Resource
    Electronic Resource
    Soil oxygen availability and biogeochemistry along rainfall and topographic gradients in upland wet tropical forest soils (1999)
    Springer
    Biogeochemistry 44 (1999), S. 301-328 
    Details
    ISSN: 1573-515X
    Keywords: climate ; methane ; N2O ; Puerto Rico ; soil oxygen ; soil phosphorus
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Geosciences
    Notes: Abstract We measured soil oxygen concentrations at 10 and 35 cm depths and indices of biogeochemical cycling in upland forest soils along a rainfall and elevation gradient (3500–5000 mm y−1; 350–1050 masl) and along topographic gradients (ridge to valley, ∼150 m) in the Luquillo Experimental Forest, Puerto Rico. Along the rainfall gradient, soil O2 availability decreased significantly with increasing annual rainfall, and reached very low levels (〈3%) in individual chambers for up to 25 consecutive weeks over 82 weeks of study. Along localized topographic gradients, soil O2 concentrations were variable and decreased significantly from ridges to valleys. In the valleys, up to 35% of the observations at 10–35 cm depth were 〈3% soil O2. Cross correlation analyses showed that soil O2 concentrations were significantly positively correlated along the topographic gradient, and were sensitive to rainfall and hydrologic output. Soil O2 concentrations in valley soils were correlated with rainfall from the previous day, while ridge sites were correlated with cumulative rainfall inputs over 4 weeks. Soils at the wettest point along the rainfall gradient had very high soil methane concentrations (3–24%) indicating a strong influence of anaerobic processes. We measured net methane emission to the atmosphere at the wettest sites of the rainfall gradient, and in the valleys along topographic gradients. Other measures of biogeochemical function such as soil organic matter content and P availability were sensitive to chronic O2 depletion along the rainfall gradient, but less sensitive to the variable soil O2 environment exhibited at lower elevations along topographic gradients.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1023/A:1006034126698
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  • 98
    Electronic Resource
    Electronic Resource
    Landscape patterns of CH4 fluxes in an alpine tundra ecosystem (1999)
    Springer
    Biogeochemistry 45 (1999), S. 243-264 
    Details
    ISSN: 1573-515X
    Keywords: alpine tundra ; methane ; trace gas
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Geosciences
    Notes: Abstract We measured CH4 fluxes from three major plant communities characteristic of alpine tundra in the Colorado Front Range. Plant communities in this ecosystem are determined by soil moisture regimes induced by winter snowpack distribution. Spatial patterns of CH4 flux during the snow-free season corresponded roughly with these plant communities. InCarex-dominated meadows, which receive the most moisture from snowmelt, net CH4 production occurred. However, CH4 production in oneCarex site (seasonal mean=+8.45 mg CH4 m−2 d−1) was significantly larger than in the otherCarex sites (seasonal means=−0.06 and +0.05 mg CH4 m−2 d−1). This high CH4 flux may have resulted from shallower snowpack during the winter. InAcomastylis meadows, which have an intermediate moisture regime, CH4 oxidation dominated (seasonal mean=−0.43 mg CH4 m−2 d−1). In the windsweptKobresia meadow plant community, which receive the least amount of moisture from snowmelt, only CH4 oxidation was observed (seasonal mean=−0.77 mg CH4 m−2 d−1). Methane fluxes correlated with a different set of environmental factors within each plant community. In theCarex plant community, CH4 emission was limited by soil temperature. In theAcomastylis meadows, CH4 oxidation rates correlated positively with soil temperature and negatively with soil moisture. In theKobresia community, CH4 oxidation was stimulated by precipitation. Thus, both snow-free season CH4 fluxes and the controls on those CH4 fluxes were related to the plant communities determined by winter snowpack.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00993002
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  • 99
    Electronic Resource
    Electronic Resource
    The importance of floating peat to methane fluxes from flooded peatlands (1999)
    Springer
    Biogeochemistry 47 (1999), S. 187-202 
    Details
    ISSN: 1573-515X
    Keywords: boreal peatland ; floating peat ; methane ; reservoirs ; wetlands
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Geosciences
    Notes: Abstract The effect of flooding on methane (CH4) fluxes was studied through the construction of an experimental reservoir in a boreal forest wetland at the Experimental Lakes Area in northwestern Ontario. Prior to flooding, the peatland surface was a small source of CH4 to the atmosphere (1.0 ± SD of 2.3 mg CH4 m−2 d−1). After flooding, CH4 fluxes from the submerged peat surface increased to 64±68 mg CH4 m−2 d−1. CH4 bubbles within the submerged peat caused about 1/3 of the peat to float. Fluxes from these floating peat islands were much higher (440±350 mg CH4 m−2 d−1) than from both the pre-flood (undisturbed) and the post-flood (submerged) peat surfaces. The high fluxes of CH4 from the floating peat surfaces may be explained by a number of factors known to affect the production and consumption of CH4 in peat. In floating peat, however, these factors are particularly enhanced and include decreased oxidation of CH4 due to the loss of aerobic habitat normally found above the water table of undisturbed peat and to increased peat temperatures. The extremely high fluxes associated with newly lifted peat may decrease as the islands age. However, CH4 flux rates from floating peat islands that were several years old still far exceeded those from undisturbed peat surfaces and from the water surface of a newly created reservoir.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1023/A:1006142026171
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  • 100
    Electronic Resource
    Electronic Resource
    The importance of floating peat to methane fluxes from flooded peatlands (1999)
    Springer
    Biogeochemistry 47 (1999), S. 187-202 
    Details
    ISSN: 1573-515X
    Keywords: boreal peatland ; floating peat ; methane ; reservoirs ; wetlands
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Geosciences
    Notes: Abstract The effect of flooding on methane (CH4) fluxes was studied through the construction of an experimental reservoir in a boreal forest wetland at the Experimental Lakes Area in northwestern Ontario. Prior to flooding, the peatland surface was a small source of CH4 to the atmosphere (1.0± SD of 2.3 mg CH4 m−2 d−1). After flooding, CH4 fluxes from the submerged peat surface increased to 64±68 mg CH4 m−2 d−1 CH4 bubbles within the submerged peat caused about 1/3 of the peat to float. Fluxes from these floating peat islands were much higher (440±350 mg CH4 m−2 d−2) than from both the pre-flood (undisturbed) and the post-flood (submerged) peat surfaces. The high fluxes of CH4 from the floating peat surfaces may be explained by a number of factors known to affect the production and consumption of CH4 in peat. In floating peat, however, these factors are particularly enhanced and include decreased oxidation of CH4 due to the loss of aerobic habitat normally found above the water table of undisturbed peat and to increased peat temperatures. The extremely high fluxes associated with newly lifted peat may decrease as the islands age. However, CH4 flux rates from floating peat islands that were several years old still far exceeded those from undisturbed peat surfaces and from the water surface of a newly created reservoir.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00994922
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